5-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid | 1201908-18-0

• 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: 5-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
• CAS: 1201908-18-0
• 化学式: C₂₇H₂₅F₄NO₄
• 分子量: 503.493
• InChiKey: VHHPOJGXZXTKKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-[2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]-2-fluoro-4-(trifluoromethyl)benzamide 、 2-甲基-5-溴苯甲酸 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium carbonate 作用下， 以 乙二醇二甲醚 、 乙醇 、 水 为溶剂， 生成 5-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
  参考文献：
  名称：

  Novel biphenylcarboxylic acid peroxisome proliferator-activated receptor (PPAR) δ selective antagonists

  摘要：

  We designed and synthesized novel PPAR delta antagonists based on the crystal structure of the PPAR delta full agonist TIPP-204 bound to the PPAR delta ligand-binding domain, in combination with our nuclear receptor helix 12 folding modification hypothesis. Representative compound 3a exhibits PPAR delta-preferential antagonistic activity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.021

文献信息

• Novel biphenylcarboxylic acid peroxisome proliferator-activated receptor (PPAR) δ selective antagonists
  作者：Jun-ichi Kasuga、Seiichi Ishida、Daisuke Yamasaki、Makoto Makishima、Takefumi Doi、Yuichi Hashimoto、Hiroyuki Miyachi

  DOI：10.1016/j.bmcl.2009.10.021

  日期：2009.12

  We designed and synthesized novel PPAR delta antagonists based on the crystal structure of the PPAR delta full agonist TIPP-204 bound to the PPAR delta ligand-binding domain, in combination with our nuclear receptor helix 12 folding modification hypothesis. Representative compound 3a exhibits PPAR delta-preferential antagonistic activity. (C) 2009 Elsevier Ltd. All rights reserved.