uspto-grants-1995_05 · 10.6084/m9.figshare.5104873.v1 · US05411980
查看![4''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid 4-fluoro-benzoylamide 分子结构式](/api/mol/10009478/svg/360x280.svg)
HCID10009478
4''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid 4-fluoro-benzoylamide
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-4-fluorobenzamide
C33H28F4N4O4S652.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(F)cc2)cc1
- InChIKey
- HZIBLUNQSCPVRC-UHFFFAOYSA-N
- 分子式
- C33H28F4N4O4S
- 平均分子量
- 652.7 g/mol
- 单同位素质量
- 652.17673921
COMPUTED
结构计算性质
- XLogP
- 7
- 极性表面积
- 108 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 10
- 重原子
- 46
- 形式电荷
- 0
- 复杂度
- 1,190
ALIASES
名称与别名
CHEMBL3298584''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid 4-fluoro-benzoylamideSCHEMBL9142149BDBM500398605-n-Butyl-2,4-dihydro-4-[[2'-[N-(4-fluorobenzoyl)sulfamoyl]biphenyl-4-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one
REACTIONS
参与反应
Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看