QLH
概要
| 表記: | 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile |
| 組成式: | C16 H15 F3 N4 |
| 電荷: | 0 |
| 化学式量: | 320.312 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 | 2.0.7 | 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile |
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/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | BJXYHBKEQFQVES-NWDGAFQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F |
| SMILES | CACTVS | 3.385 | N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F |
