842
Summary
| Name: | N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide |
| Formula: | C27 H32 F2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 482.565 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)butan-2-yl]acetamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)n3nccc3)CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CCCCC2)c3cccc(c3)n4cccn4)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3cccc(c3)n4cccn4)O |
| InChI | InChI | 1.03 | InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | QXNFPOMRKODYSK-IZZNHLLZSA-N |
