N-(pyridin-3-yl)-4-(3-(4-(trifluoromethyl)phenyl)ureido)benzamide | 1229653-23-9

• 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: N-(pyridin-3-yl)-4-(3-(4-(trifluoromethyl)phenyl)ureido)benzamide
• 英文别名: N-pyridin-3-yl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• CAS: 1229653-23-9
• 化学式: C₂₀H₁₅F₃N₄O₂
• 分子量: 400.36
• InChiKey: UYEAQWCPUKNRBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  83.1
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氨基-N-(3-吡啶基)苯甲酰胺 、 4-三氟甲基苯基异氰酸酯 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 N-(pyridin-3-yl)-4-(3-(4-(trifluoromethyl)phenyl)ureido)benzamide
  参考文献：
  名称：

  Exploration of secondary and tertiary pharmacophores in unsymmetrical N,N′-diaryl urea inhibitors of soluble epoxide hydrolase

  摘要：

  The impact of various secondary and tertiary pharmacophores on in vitro potency of soluble epoxide hydrolase (sEH) inhibitors based on the unsymmetrical urea scaffold 1 is discussed. N,N'-Diaryl urea inhibitors of soluble epoxide hydrolase exhibit subtle variations in inhibitory potency depending on the secondary pharmacophore but tolerate considerable structural variation in the second linker/tertiary pharmacophore fragment. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.074

文献信息

• Exploration of secondary and tertiary pharmacophores in unsymmetrical N,N′-diaryl urea inhibitors of soluble epoxide hydrolase
  作者：Sampath-Kumar Anandan、Richard D. Gless

  DOI：10.1016/j.bmcl.2010.03.074

  日期：2010.5

  The impact of various secondary and tertiary pharmacophores on in vitro potency of soluble epoxide hydrolase (sEH) inhibitors based on the unsymmetrical urea scaffold 1 is discussed. N,N'-Diaryl urea inhibitors of soluble epoxide hydrolase exhibit subtle variations in inhibitory potency depending on the secondary pharmacophore but tolerate considerable structural variation in the second linker/tertiary pharmacophore fragment. (C) 2010 Elsevier Ltd. All rights reserved.