14D
Summary
| Name: | 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione |
| Formula: | C24 H24 F3 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 459.461 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | 5-methyl-1-[(3S)-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-3-yl]pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c4cc(Oc1cc(ccc1)CN3CCCC(N2C=C(C(=O)NC2=O)C)C3)ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C24H24F3N3O3/c1-16-13-30(23(32)28-22(16)31)19-7-4-10-29(15-19)14-17-5-2-8-20(11-17)33-21-9-3-6-18(12-21)24(25,26)27/h2-3,5-6,8-9,11-13,19H,4,7,10,14-15H2,1H3,(H,28,31,32)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | OVDFDRSJZJQKLN-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2CCCN(C2)Cc3cccc(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2CCCN(C2)Cc3cccc(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)Cc3cccc(c3)Oc4cccc(c4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cccc(c3)Oc4cccc(c4)C(F)(F)F |
