Z7N
Summary
| Name: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide |
| Formula: | C21 H30 Cl F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 440.939 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{R})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)-1-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]carbonyl-piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1CN(CC(C)N1C)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1 |
| InChI | InChI | 1.06 | InChI=1S/C21H30ClFN4O3/c1-13-8-26(9-14(2)25(13)3)21(30)27-10-15(12-28)6-16(11-27)20(29)24-17-4-5-18(22)19(23)7-17/h4-5,7,13-16,28H,6,8-12H2,1-3H3,(H,24,29)/t13-,14+,15-,16+/m1/s1 |
| InChIKey | InChI | 1.06 | ICLRAUCRFDHWBU-QXSJWSMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(C[C@H](C)N1C)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](C)N1C)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CC(N1C)C)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CO |
