F5O
Summary
| Name: | 4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid |
| Formula: | C32 H30 F5 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 631.59 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[(1~{R})-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | HEAUOKZIVMZVQL-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1F)C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)c4ccccc4)C2=O |
| SMILES | CACTVS | 3.385 | COc1cccc(c1F)C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)C(=O)N(C[CH](NCCCC(O)=O)c4ccccc4)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)N(C(=O)N1Cc2c(cccc2F)C(F)(F)F)C[C@@H](c3ccccc3)NCCCC(=O)O)c4cccc(c4F)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)N(C(=O)N1Cc2c(cccc2F)C(F)(F)F)CC(c3ccccc3)NCCCC(=O)O)c4cccc(c4F)OC |
