Z1I
Summary
| Name: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide |
| Formula: | C21 H31 Cl F N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 439.955 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{S})-5-(aminomethyl)-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-1-[(3~{R},5~{S})-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(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1 |
| InChI | InChI | 1.06 | InChI=1S/C21H31ClFN5O2/c1-13-9-27(10-14(2)26(13)3)21(30)28-11-15(8-24)6-16(12-28)20(29)25-17-4-5-18(22)19(23)7-17/h4-5,7,13-16H,6,8-12,24H2,1-3H3,(H,25,29)/t13-,14+,15-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | HRIQFADDJYTHCU-FZKCQIBNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2C[C@H](CN)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](CN)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)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CC(N1C)C)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN |
