uspto-grants-2015_04 · 10.6084/m9.figshare.5104873.v1 · US09012461B2
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HCID71229652
tert-Butyl 4-(4-((4-(2-(2-methoxy-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzyl)piperazine-1-carboxylate
tert-butyl 4-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
C32H38F3N5O4613.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
- InChIKey
- IDVNAURNZJUGAF-UHFFFAOYSA-N
- 分子式
- C32H38F3N5O4
- 平均分子量
- 613.7 g/mol
- 单同位素质量
- 613.2875892
COMPUTED
结构计算性质
- XLogP
- 5.5
- 极性表面积
- 96.9 Ų
- 氢键供体
- 1
- 氢键受体
- 11
- 可旋转键
- 12
- 重原子
- 44
- 形式电荷
- 0
- 复杂度
- 917
ALIASES
名称与别名
tert-Butyl 4-(4-((4-(2-(2-methoxy-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzyl)piperazine-1-carboxylateSCHEMBL14643607
REACTIONS
