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N-(4-氰基-3-三氟甲基苯基)甲基丙烯酰胺 | 90357-53-2

N-(4-氰基-3-三氟甲基苯基)甲基丙烯酰胺
N-4-Cyano-3-(trifluoromethyl)phenyl-2-methylacrylamide
90357-53-2
C12H9F3N2O
254.207873106003
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:N-(4-氰基-3-三氟甲基苯基)甲基丙烯酰胺结构式
354334091
名称和标识符
MDL MFCD03411609
InChIKey HHWDZLSGDDXUSM-UHFFFAOYSA-N
Inchi 1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
SMILES N#CC1C(C(F)(F)F)=CC(NC(C(C)=C)=O)=CC=1
别名信息
- 中文别名 -
  • N-(4-氰基-3-三氟甲基苯基)甲基丙烯酰胺
  • N-(4-氰基-3-三氟甲基苯基)甲基丙烯酰胺(中间体1)
  • N-[4-氰基-3-(三氟甲基)苯基]甲基丙烯酰胺
  • N-{4-氰基-3-(三氟甲基)苯基}甲基丙酰胺
  • 比卡鲁胺杂质
  • 比卡鲁胺杂质1
  • i>-[4-氰基-3-(三氟甲基)苯基]甲基丙烯酰胺
- 英文别名 -
  • N-(4-Cyano-3-(trifluoromethyl)phenyl)methacrylamide
  • N-Methacryloyl-4-cyano-3-trifluoromethylaniline
  • N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide
  • N-[4-Cyano-3-(trifluoromethyl)phenyl]methacrylamide
  • N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methacrylamide
  • <i>N<
  • N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
  • 2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-
  • N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide
  • PubChem13688
  • Bicalutamide Impurity 1
  • N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide (ACI)
物化性质
实验特性
LogP 3.16468
PSA 52.89000
沸点 395.5°C at 760 mmHg
熔点 141.0 to 145.0 deg-C
密度 1.28
计算特性
精确分子量 254.06700
氢键供体数量 1
氢键受体数量 5
可旋转化学键数量 2
重原子数量 18
复杂度 394
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 2.7
互变异构体数量 2
表面电荷 0
拓扑分子极性表面积 52.9
海关数据
海关编码 2926909090
海关数据

中国海关编码:

2926909090

概述:

2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
A new series of bicalutamide, enzalutamide and enobosarm derivatives carrying pentafluorosulfanyl (SF5) and pentafluoroethyl (C2F5) substituents: Improved antiproliferative agents against prostate cancer
Pertusati, Fabrizio ; Ferla, Salvatore ; Bassetto, Marcella ; Brancale, Andrea ; Khandil, Sahar; et al, European Journal of Medicinal Chemistry, 2019, 180, 1-14

合成路线:1 步

反应条件:
参考文献:
Improved synthesis of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxranecarboxamide
Chai, Hong-wei; Xi, Zhen-hao; Jin, Jian; Zhang, Feng; Wang, Wei; et al, Jingxi Huagong Zhongjianti, 2014, 44(5), 43-45

合成路线:1 步

反应条件:
参考文献:
Synthesis bicalutamide antiandrogen
Liu, Yaru; Feng, Xuesong; Meng, Fanhao; Liu, Junting, Zhongguo Yike Daxue Xuebao, 2005, 34(6), 518-519

合成路线:1 步

反应条件:
参考文献:
Visible-Light-Mediated Regioselective Chlorosulfonylation of Acrylamides
Zurro, Mercedes; Torres-Oya, Sergio; Otarola, Guillermo G.; Vaquero, Juan Jose; Merino, Estibaliz, Synthesis, 2023, 55(11), 1783-1791

合成路线:1 步

反应条件:
参考文献:
Rational design and synthesis of novel anti-prostate cancer agents bearing a 3,5-bis-trifluoromethylphenyl moiety
Ferla, Salvatore; Bassetto, Marcella ; Pertusati, Fabrizio; Kandil, Sahar; Westwell, Andrew D.; et al, Bioorganic & Medicinal Chemistry Letters, 2016, 26(15), 3636-3640

合成路线:1 步

反应条件:
参考文献:
Synthesis and SAR of novel hydantoin derivatives as selective androgen receptor modulators
Zhang, Xuqing; Allan, George F.; Sbriscia, Tifanie; Linton, Olivia; Lundeen, Scott G.; et al, Bioorganic & Medicinal Chemistry Letters, 2006, 16(22), 5763-5766

合成路线:1 步

反应条件:
参考文献:
Nucleophilic Aromatic Substitution of Methacrylamide Anion and its Application to the Synthesis of the Anticancer Drug Bicalutamide
Chen, Bang-Chi; Zhao, Rulin; Gove, Stacey; Wang, Bei; Sundeen, Joseph E.; et al, Journal of Organic Chemistry, 2003, 68(26), 10181-10182

合成路线:1 步

反应条件:
参考文献:
Synthesis, biological evaluation and X-ray analysis of bicalutamide sulfoxide analogs for the potential treatment of prostate cancer
Kandil, Sahar B.; Kariuki, Benson M. ; McGuigan, Christopher; Westwell, Andrew D., Bioorganic & Medicinal Chemistry Letters, 2021, 36,

合成路线:1 步

反应条件:
参考文献:
Design and synthesis of novel bicalutamide and enzalutamide derivatives as antiproliferative agents for the treatment of prostate cancer
Bassetto, Marcella; Ferla, Salvatore ; Pertusati, Fabrizio; Kandil, Sahar; Westwell, Andrew D.; et al, European Journal of Medicinal Chemistry, 2016, 118, 230-243

合成路线:1 步

反应条件:
参考文献:
Discovery of deshydroxy bicalutamide derivatives as androgen receptor antagonists
Kandil, Sahar ; Lee, Kok Yung; Davies, Laurie; Rizzo, Sebastiano A.; Dart, D. Alwyn; et al, European Journal of Medicinal Chemistry, 2019, 167, 49-60

合成路线:1 步

反应条件:
参考文献:
Design, synthesis, and in vivo SAR of a novel series of pyrazolines as potent selective androgen receptor modulators
Zhang, Xuqing; Li, Xiaojie; Allan, George F.; Sbriscia, Tifanie; Linton, Olivia; et al, Journal of Medicinal Chemistry, 2007, 50(16), 3857-3869

合成路线:1 步

反应条件:
参考文献:
Synthesis and Biological Evaluation of [18F]Bicalutamide, 4-[76Br]Bromobicalutamide, and 4-[76Br]Bromo-thiobicalutamide as Non-Steroidal Androgens for Prostate Cancer Imaging
Parent, Ephraim E.; Dence, Carmen S.; Jenks, Carl; Sharp, Terry L.; Welch, Michael J.; et al, Journal of Medicinal Chemistry, 2007, 50(5), 1028-1040

合成路线:1 步

反应条件:
参考文献:
Antitumor agents 290. Design, synthesis, and biological evaluation of new LNCaP and PC-3 cytotoxic curcumin analogs conjugated with anti-androgens
Shi, Qian; Wada, Koji; Ohkoshi, Emika; Lin, Li; Huang, Rong; et al, Bioorganic & Medicinal Chemistry, 2012, 20(13), 4020-4031
专业数据库参考
PubChemId 354334091
参考资料
Beilstein N159437
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