DKJ
Summary
| Name: | N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide |
| Formula: | C21 H32 F2 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 414.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(3~{R},5~{S},6~{R})-6-(2,2-dimethylpropoxy)-5-methyl-morpholin-3-yl]-1-oxidanyl-propan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C)NC(Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17-,18+,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | MTSIVXGKWLWPKB-VVEMMYRFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O |
| SMILES | CACTVS | 3.385 | C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@@H](OC[C@@H](N1)[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(OCC(N1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C |
