4,4,4-Trifluoro-3-oxo-2-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-butyronitrile | 876143-39-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 4,4,4-Trifluoro-3-oxo-2-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-butyronitrile
• CAS: 876143-39-4
• 化学式: C₁₃H₆F₉NO₂
• 分子量: 379.182
• InChiKey: HSVXBFNECQEZMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  61.09
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4,4,4-Trifluoro-3-oxo-2-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-butyronitrile 、 alkaline earth salt of/the/ methylsulfuric acid 生成 2-(4-(5-Amino-3-(trifluoromethyl)isoxazol-4-yl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
  参考文献：
  名称：

  Design and synthesis of heterocyclic malonyl-CoA decarboxylase inhibitors

  摘要：

  We have previously reported the discovery of small molecule inhibitors of malonyl-CoA decarboxylase (MCD) as novel metabolic modulators, which inhibited fatty acid oxidation and consequently increased the glucose oxidation rates in the isolated working rat hearts. MCD inhibitors were also shown to improve cardiac efficiency in rat and pig demand-induced ischemic models through the mechanism-based modulation of energy metabolism. Herein, we describe the design and synthesis of a series of novel heterocyclic MCD inhibitors with a preference for substituted imidazole and isoxazole. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.10.020
• 作为产物：
  描述：

  六氟-2-(对甲苯基)异丙醇 在 N-溴代丁二酰亚胺(NBS) 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 四氯化碳 、 水 、 二甲基亚砜 为溶剂， 生成 4,4,4-Trifluoro-3-oxo-2-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-butyronitrile 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Design and synthesis of heterocyclic malonyl-CoA decarboxylase inhibitors

  摘要：

  We have previously reported the discovery of small molecule inhibitors of malonyl-CoA decarboxylase (MCD) as novel metabolic modulators, which inhibited fatty acid oxidation and consequently increased the glucose oxidation rates in the isolated working rat hearts. MCD inhibitors were also shown to improve cardiac efficiency in rat and pig demand-induced ischemic models through the mechanism-based modulation of energy metabolism. Herein, we describe the design and synthesis of a series of novel heterocyclic MCD inhibitors with a preference for substituted imidazole and isoxazole. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.10.020