Y0W
概要
表記: | 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole |
組成式: | C12 H12 F3 N3 |
電荷: | 0 |
化学式量: | 255.239 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 | 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole |
OpenEye OEToolkits | 2.0.7 | 2-[(3~{S})-pyrrolidin-3-yl]-5-(trifluoromethyl)-1~{H}-benzimidazole |
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 | FC(F)(F)c1cc2nc([NH]c2cc1)C1CCNC1 |
InChI | InChI | 1.06 | InChI=1S/C12H12F3N3/c13-12(14,15)8-1-2-9-10(5-8)18-11(17-9)7-3-4-16-6-7/h1-2,5,7,16H,3-4,6H2,(H,17,18)/t7-/m0/s1 |
InChIKey | InChI | 1.06 | KSJCWHAZRPOOBL-ZETCQYMHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc2[nH]c(nc2c1)[CH]3CCNC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(F)(F)F)nc([nH]2)[C@H]3CCNC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(F)(F)F)nc([nH]2)C3CCNC3 |