1LI
Summary
| Name: | N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide |
| Formula: | C28 H38 F2 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 472.61 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | N-[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide |
| OpenEye OEToolkits | 1.6.1 | N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxy-butan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2cccc(c2)C(C)(C)C)CCCCC3 |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C |
| SMILES | CACTVS | 3.352 | CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CCCCC2)c3cccc(c3)C(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3cccc(c3)C(C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | RJXIEHBFRZLGTH-IZZNHLLZSA-N |
