XQF
概要
| 表記: | (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide |
| 組成式: | C22 H21 Cl F6 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 538.871 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 | (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide |
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 | 1.06 | InChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | IFNDNNAQPGBKRX-YLJYHZDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3 |
| SMILES | CACTVS | 3.385 | C[C](N(C(=O)[CH](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@](c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl |
