IJG
Summary
| Name: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| Formula: | C21 H22 F3 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 465.492 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H22F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h3-7,11,15,25,30H,1,8-10,12H2,2H3/t15-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | ZYECLZZNHRXPLL-FOIQADDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC=C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN(CC=C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC=C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC=C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O |
