uspto-grants-2009_07 · 10.6084/m9.figshare.5104873.v1 · US07566712B2
查看![4-{4-(3-Chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3-oxo-piperazine-1-carboxylic acid tert-butyl ester 分子结构式](/api/mol/57761145/svg/360x280.svg)
HCID57761145
4-{4-(3-Chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3-oxo-piperazine-1-carboxylic acid tert-butyl ester
tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-3-oxopiperazine-1-carboxylate
C29H30ClF4N7O3636 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)C(=O)C1
- InChIKey
- OEKBEJSMEPGMFD-UHFFFAOYSA-N
- 分子式
- C29H30ClF4N7O3
- 平均分子量
- 636 g/mol
- 单同位素质量
- 635.2034782
COMPUTED
结构计算性质
- XLogP
- 5.2
- 极性表面积
- 95 Ų
- 氢键供体
- 0
- 氢键受体
- 12
- 可旋转键
- 6
- 重原子
- 44
- 形式电荷
- 0
- 复杂度
- 1,010
ALIASES
名称与别名
4-{4-(3-chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3-oxo-piperazine-1-carboxylic acid tert-butyl esterSCHEMBL3878913
REACTIONS
参与反应