MWD
概要
表記: | (3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide |
組成式: | C16 H21 Cl F N3 O2 |
電荷: | 0 |
化学式量: | 341.808 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 | (3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide |
OpenEye OEToolkits | 2.0.7 | (3~{S})-~{N}3-(4-chloranyl-3-fluoranyl-phenyl)-~{N}1-propyl-piperidine-1,3-dicarboxamide |
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 | O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2)F)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H21ClFN3O2/c1-2-7-19-16(23)21-8-3-4-11(10-21)15(22)20-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | YXSFKFUFRNSJGC-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2 |
SMILES | CACTVS | 3.385 | CCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCNC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl |