H9B
概要
| 表記: | (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide |
| 組成式: | C21 H24 F3 N3 O |
| 電荷: | 0 |
| 化学式量: | 391.43 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C21H24F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11-12,25-26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | HMCDKUBGFVFWGK-HBFSDRIKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](N)C(=O)N[C@]1(CN)C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H](C(=O)N[C@@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C(=O)NC1(CC1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N |
