Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![N-{2,4-Dichloro-3-[6-amino-3-(trans-4-trifluoromethyl-cyclohexylcarbamoyl)-2-(2,2-difluoro-ethoxy)-pyridin-5-ylthioureido]benzyl}-2,2-dimethyl-propionamide 分子结构式](/api/mol/86669309/svg/360x280.svg)
HCID86669309
N-{2,4-Dichloro-3-[6-amino-3-(trans-4-trifluoromethyl-cyclohexylcarbamoyl)-2-(2,2-difluoro-ethoxy)-pyridin-5-ylthioureido]benzyl}-2,2-dimethyl-propionamide
6-amino-5-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamothioylamino]-2-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
C28H33Cl2F5N6O3S699.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)C(=O)NCc1ccc(Cl)c(NC(=S)Nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)nc2N)c1Cl
- InChIKey
- MWZBLDSJFMARQR-UHFFFAOYSA-N
- 分子式
- C28H33Cl2F5N6O3S
- 平均分子量
- 699.6 g/mol
- 单同位素质量
- 698.1632063
COMPUTED
结构计算性质
- XLogP
- 6.5
- 极性表面积
- 162 Ų
- 氢键供体
- 5
- 氢键受体
- 11
- 可旋转键
- 10
- 重原子
- 45
- 形式电荷
- 0
- 复杂度
- 1,020
ALIASES
名称与别名
N-{2,4-Dichloro-3-[6-amino-3-(trans-4-trifluoromethyl-cyclohexylcarbamoyl)-2-(2,2-difluoro-ethoxy)-pyridin-5-ylthioureido]benzyl}-2,2-dimethyl-propionamideSCHEMBL671274MWZBLDSJFMARQR-UHFFFAOYSA-N
REACTIONS
相关反应