N-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methylamino]-3-nitrobenzamide | 1008157-70-7

• 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]-4-[(4-fluorophenyl)methylamino]-3-nitrobenzamide
• CAS: 1008157-70-7
• 化学式: C₂₂H₁₄F₄N₄O₃
• 分子量: 458.372
• InChiKey: XGUSKNCOTJMQSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  33
• 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：
  111
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  N-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-3-nitrobenzamide 、 对氟苄胺 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以91%的产率得到N-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methylamino]-3-nitrobenzamide
  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

文献信息

• Synthesis, characterization and evaluation of benzimidazole derivative and its precursors as inhibitors of MDA-MB-231 human breast cancer cell proliferation
  作者：N.R. Thimmegowda、S. Nanjunda Swamy、C.S. Ananda Kumar、Y.C. Sunil Kumar、S. Chandrappa、George W. Yip、K.S. Rangappa

  DOI：10.1016/j.bmcl.2007.08.078

  日期：2008.1

  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.