DJV
Summary
| Name: | N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide |
| Formula: | C22 H32 F2 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 410.498 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{R},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(2~{R},4~{R})-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-1-oxidanyl-propan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC(C2)OCC3CCCCC3)C |
| InChI | InChI | 1.03 | InChI=1S/C22H32F2N2O3/c1-14(27)26-21(9-16-7-17(23)10-18(24)8-16)22(28)20-11-19(12-25-20)29-13-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20-,21+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | MSAOCNJMXAZEEN-YUMYIRISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3CCCCC3 |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)[CH]2C[CH](CN2)OCC3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2C[C@H](CN2)OCC3CCCCC3)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2CC(CN2)OCC3CCCCC3)O |
