2-[(3,5-Bis-trifluoromethyl-benzoyl)-methyl-amino]-4'-fluoro-biphenyl-4-carboxylic acid methyl ester | 483370-16-7

• 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: 2-[(3,5-Bis-trifluoromethyl-benzoyl)-methyl-amino]-4'-fluoro-biphenyl-4-carboxylic acid methyl ester
• CAS: 483370-16-7
• 化学式: C₂₄H₁₆F₇NO₃
• 分子量: 499.385
• InChiKey: ZRIZOTYUJKTYOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.59
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  46.61
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-[(3,5-Bis-trifluoromethyl-benzoyl)-methyl-amino]-4'-fluoro-biphenyl-4-carboxylic acid methyl ester 在 4-二甲氨基吡啶 、 lithium hydroxide 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
  参考文献：
  名称：

  Biphenyl derivatives as novel dual NK1/NK2-receptor antagonists

  摘要：

  In a continuation of our efforts to simplifly the structure of our neurokinin antagonists, a series of substituted biphenyl derivatives has been prepared. Several compounds exhibit potent affinities for both the NK1 receptor (< 10 nM) and for the NK2 receptor (< 50 nM). Details on the design, synthesis, biological activities, SAR and conformational analysis of this new class of dual NK1/NK2 receptor antagonists are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00382-7
• 作为产物：
  描述：

  对氟碘苯 在 镍 4-二甲氨基吡啶 、 氢气 、 铜 、 sodium hydride 、 三乙胺 作用下， 生成 2-[(3,5-Bis-trifluoromethyl-benzoyl)-methyl-amino]-4'-fluoro-biphenyl-4-carboxylic acid methyl ester
  参考文献：
  名称：

  Biphenyl derivatives as novel dual NK1/NK2-receptor antagonists

  摘要：

  In a continuation of our efforts to simplifly the structure of our neurokinin antagonists, a series of substituted biphenyl derivatives has been prepared. Several compounds exhibit potent affinities for both the NK1 receptor (< 10 nM) and for the NK2 receptor (< 50 nM). Details on the design, synthesis, biological activities, SAR and conformational analysis of this new class of dual NK1/NK2 receptor antagonists are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00382-7