ZY0
Summary
| Name: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE |
| Formula: | C34 H35 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 604.662 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-4-ethyl-8-(2-oxopyrrolidin-1-yl)quinoline-6-carboxamide |
| OpenEye OEToolkits | 1.6.1 | 4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-8-(2-oxopyrrolidin-1-yl)quinoline-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c3cc2c(nccc2CC)c(c3)N4C(=O)CCC4)Cc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.352 | CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O |
| SMILES | CACTVS | 3.352 | CCc1ccnc2c(cc(cc12)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCc1ccnc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCc1ccnc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C34H35F3N4O3/c1-2-24-13-14-39-32-27(24)18-25(19-29(32)41-15-7-12-31(41)43)33(44)40-28(17-22-8-4-3-5-9-22)30(42)21-38-20-23-10-6-11-26(16-23)34(35,36)37/h3-6,8-11,13-14,16,18-19,28,30,38,42H,2,7,12,15,17,20-21H2,1H3,(H,40,44)/t28-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | YDNCUOPJVVQEMT-MFMCTBQISA-N |
