3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methylamino]benzamide | 1008157-72-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methylamino]benzamide
• CAS: 1008157-72-9
• 化学式: C₂₂H₁₆F₄N₄O
• 分子量: 428.389
• InChiKey: HNZYRQWJRBZIFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  90.9
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methylamino]benzamide 、 2,4-二氯苯甲酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.5h， 生成 N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorobenzoyl)amino]-4-[(4-fluorophenyl)methylamino]benzamide
  参考文献：
  名称：

  Synthesis, characterization and evaluation of benzimidazole derivative and its precursors as inhibitors of MDA-MB-231 human breast cancer cell proliferation

  摘要：

  A novel series of trisubstituted benzimidazole and its precursors (3-7) were synthesised and characterized by using H-1 NMR, LC/MS, FTIR and elemental analysis techniques. The title compounds were evaluated for inhibition against MDA-MB-231 breast cancer cell proliferation. The results revealed that the compound N-(4-eyano-3-(trifluoromethyl) phenyl)-4-fluoro-3-nitrobenzamide (3) was the potent inhibitor. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.08.078
• 作为产物：
  描述：

  N-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methylamino]-3-nitrobenzamide 在 ammonium chloride 、 铁粉 作用下， 以 异丙醇 为溶剂， 反应 6.0h， 生成 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methylamino]benzamide
  参考文献：
  名称：

  Synthesis, characterization and evaluation of benzimidazole derivative and its precursors as inhibitors of MDA-MB-231 human breast cancer cell proliferation

  摘要：

  A novel series of trisubstituted benzimidazole and its precursors (3-7) were synthesised and characterized by using H-1 NMR, LC/MS, FTIR and elemental analysis techniques. The title compounds were evaluated for inhibition against MDA-MB-231 breast cancer cell proliferation. The results revealed that the compound N-(4-eyano-3-(trifluoromethyl) phenyl)-4-fluoro-3-nitrobenzamide (3) was the potent inhibitor. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.08.078