9MY
概要
| 表記: | (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide |
| 組成式: | C29 H35 F2 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 511.603 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[5,6-bis(fluoranyl)-2-[(~{R})-methoxy(phenyl)methyl]benzimidazol-1-yl]-2-cyclohexyl-~{N}-(4-oxidanylcyclohexyl)ethanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | n3(C(C(=O)NC1CCC(CC1)O)C2CCCCC2)c5cc(c(cc5nc3C(c4ccccc4)OC)F)F |
| InChI | InChI | 1.03 | InChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20-,21-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | JJRPVOCGGUAZIT-LKSLQULUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@@H]5CC[C@@H](O)CC5 |
| SMILES | CACTVS | 3.385 | CO[CH](c1ccccc1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH](O)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CO[C@H](c1ccccc1)c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(c1ccccc1)c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F |
