Y2D
Summary
| Name: | 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one |
| Synonyms: | 1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one |
| Formula: | C22 H20 F3 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 443.422 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(C(F)(F)F)ccc1COC2C(CN(C2)C(\C=C)=O)n3cc(nn3)c4cccnc4 |
| InChI | InChI | 1.03 | InChI=1S/C22H20F3N5O2/c1-2-21(31)29-12-19(30-11-18(27-28-30)16-4-3-9-26-10-16)20(13-29)32-14-15-5-7-17(8-6-15)22(23,24)25/h2-11,19-20H,1,12-14H2/t19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | AZGCPBIUNCLWPF-WOJBJXKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(CO[CH]2CN(C[CH]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CC(=O)N1C[C@H]([C@@H](C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4cccnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CC(=O)N1CC(C(C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4cccnc4 |
