IUS
Summary
| Name: | (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide |
| Formula: | C35 H41 F4 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 643.711 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[4-[5-(2-fluoranylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-oxidanyl-~{N}-[3-[4-(2-oxidanylpropan-2-yl)phenyl]phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(O)c1ccc(cc1)c1cc(ccc1)N(CC12CCC(CC1)(CC2)c1nc(on1)C(C)(C)F)C(=O)C1CC(O)(C1)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C35H41F4N3O4/c1-30(2,36)29-40-28(41-46-29)33-15-12-32(13-16-33,14-17-33)21-42(27(43)24-19-34(45,20-24)35(37,38)39)26-7-5-6-23(18-26)22-8-10-25(11-9-22)31(3,4)44/h5-11,18,24,44-45H,12-17,19-21H2,1-4H3/t24-,32-,33+,34+ |
| InChIKey | InChI | 1.03 | AEMZJBZKICOPPC-OIFGHDHESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[C@H]6C[C@@](O)(C6)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[CH]6C[C](O)(C6)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5nc(on5)C(C)(C)F)C(=O)C6CC(C6)(C(F)(F)F)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5nc(on5)C(C)(C)F)C(=O)C6CC(C6)(C(F)(F)F)O)O |
