LKY
概要
| 表記: | 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide |
| 組成式: | C27 H31 F N4 O2 |
| 電荷: | 0 |
| 化学式量: | 462.559 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 | 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide |
| OpenEye OEToolkits | 2.0.7 | 3-cyano-~{N}-[3-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-5-fluoranyl-2-methyl-phenyl]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 |
| SMILES | ACDLabs | 12.01 | c1(c(cc(cc1CN2CC(C)N(CC2)C(C3CCCC3)=O)F)NC(=O)c4cc(ccc4)C#N)C |
| InChI | InChI | 1.03 | InChI=1S/C27H31FN4O2/c1-18-16-31(10-11-32(18)27(34)21-7-3-4-8-21)17-23-13-24(28)14-25(19(23)2)30-26(33)22-9-5-6-20(12-22)15-29/h5-6,9,12-14,18,21H,3-4,7-8,10-11,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | AQGBWBMWWNRWNU-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN(C(C3)C)C(=O)C4CCCC4 |
