N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorobenzoyl)amino]-4-[(4-fluorophenyl)methylamino]benzamide | 1008157-74-1

• 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: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorobenzoyl)amino]-4-[(4-fluorophenyl)methylamino]benzamide
• CAS: 1008157-74-1
• 化学式: C₂₉H₁₈Cl₂F₄N₄O₂
• 分子量: 601.387
• InChiKey: ZJTGTVQCOSINSI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  41
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  94
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorobenzoyl)amino]-4-[(4-fluorophenyl)methylamino]benzamide 在 溶剂黄146 作用下， 反应 8.0h， 以81%的产率得到C₂₉H₁₆Cl₂F₄N₄O
  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：

  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