W1X
概要
表記: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide |
組成式: | C13 H12 F3 N3 O3 |
電荷: | 0 |
化学式量: | 315.248 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 | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide |
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/C13H12F3N3O3/c14-13(15,16)8-5-6(17)1-2-7(8)11(21)18-9-3-4-10(20)19-12(9)22/h1-2,5,9H,3-4,17H2,(H,18,21)(H,19,20,22)/t9-/m0/s1 |
InChIKey | InChI | 1.06 | HPKPRXOHNCNKLQ-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)c(c1)C(F)(F)F |
SMILES | CACTVS | 3.385 | Nc1ccc(C(=O)N[CH]2CCC(=O)NC2=O)c(c1)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1N)C(F)(F)F)C(=O)N[C@H]2CCC(=O)NC2=O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1N)C(F)(F)F)C(=O)NC2CCC(=O)NC2=O |