LPO
Summary
| Name: | (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide |
| Synonyms: | (3'S,4'R)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-4'-hydroxy-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carboxylic acid [2-chloro-5-(2-methoxy-ethyl)-benzyl]-cyclopropyl-amide |
| Formula: | C33 H38 Cl3 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 663.031 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]pyridin-3-yl]-4-hydroxy-piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N(C1CC1)Cc2cc(ccc2Cl)CCOC)C5C(O)(c4ccc(OCCOc3c(Cl)cc(cc3Cl)C)nc4)CCNC5 |
| SMILES_CANONICAL | CACTVS | 3.370 | COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1 |
| SMILES | CACTVS | 3.370 | COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[CH]3CNCC[C]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@]3(CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3(CCNCC3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C33H38Cl3N3O5/c1-21-15-28(35)31(29(36)16-21)44-14-13-43-30-8-4-24(18-38-30)33(41)10-11-37-19-26(33)32(40)39(25-5-6-25)20-23-17-22(9-12-42-2)3-7-27(23)34/h3-4,7-8,15-18,25-26,37,41H,5-6,9-14,19-20H2,1-2H3/t26-,33+/m1/s1 |
| InChIKey | InChI | 1.03 | ACRSSIRQZLKXJN-NYFMKLKXSA-N |
