084
Summary
| Name: | 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE |
| Formula: | C28 H29 F3 N6 |
| Formal charge: | 0 |
| Formula weight: | 506.565 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine |
| OpenEye OEToolkits | 1.5.0 | 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3ccccc3)C)C)C4CCNCC4)c5 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 |
| SMILES | CACTVS | 3.341 | C[CH](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | QICPQLFMWYQJGX-SFHVURJKSA-N |
