A1ESY
Summary
| Name: | [(2~{S})-2-azanyl-2-[[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-phenyl]methyl]-3-oxidanyl-propyl] dihydrogen phosphate |
| Formula: | C25 H28 F4 N3 O6 P |
| Formal charge: | 0 |
| Formula weight: | 573.474 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-2-azanyl-2-[[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-phenyl]methyl]-3-oxidanyl-propyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H28F4N3O6P/c26-21-11-16(6-7-18(21)12-24(30,13-33)14-37-39(34,35)36)22-31-23(38-32-22)17-8-9-19(15-4-2-1-3-5-15)20(10-17)25(27,28)29/h6-11,15,33H,1-5,12-14,30H2,(H2,34,35,36)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | FETMQOSQLANUBC-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@](CO)(CO[P](O)(O)=O)Cc1ccc(cc1F)c2noc(n2)c3ccc(C4CCCCC4)c(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | N[C](CO)(CO[P](O)(O)=O)Cc1ccc(cc1F)c2noc(n2)c3ccc(C4CCCCC4)c(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)C4CCCCC4)F)C[C@](CO)(COP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)C4CCCCC4)F)CC(CO)(COP(=O)(O)O)N |
