L9L
概要
表記: | 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one |
組成式: | C21 H19 F3 N4 O S |
電荷: | 0 |
化学式量: | 432.462 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 | 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one |
OpenEye OEToolkits | 1.7.0 | 5-[2-[[(2S)-2-azanyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one |
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)c1ccc(cc1)CC(N)CNc2ncc(s2)c4ccc3NC(=O)Cc3c4 |
SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F |
SMILES | CACTVS | 3.370 | N[CH](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CC(CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C21H19F3N4OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-26-20-27-11-18(30-20)13-3-6-17-14(8-13)9-19(29)28-17/h1-6,8,11,16H,7,9-10,25H2,(H,26,27)(H,28,29)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | XPPKIHZJFAAJLB-INIZCTEOSA-N |