0Y5
Summary
| Name: | 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid |
| Formula: | C25 H24 F3 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 503.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c4cc(Oc1cc(ccc1C(=O)O)CN3CCCC(N2C=C(C(=O)NC2=O)C)C3)ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C25H24F3N3O5/c1-15-12-31(24(35)29-22(15)32)18-5-3-9-30(14-18)13-16-7-8-20(23(33)34)21(10-16)36-19-6-2-4-17(11-19)25(26,27)28/h2,4,6-8,10-12,18H,3,5,9,13-14H2,1H3,(H,33,34)(H,29,32,35)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | SLYIQORXPGMWOF-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3ccc(c(c3)Oc4cccc(c4)C(F)(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3ccc(c(c3)Oc4cccc(c4)C(F)(F)F)C(=O)O |
