D3E
N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
| Created: | 2008-05-12 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 58 |
| Chiral Atom Count | 1 |
| Bond Count | 61 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide |
| Systematic Name (OpenEye OEToolkits) | N-cyclopropyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide |
| Formula | C24 H27 F3 N2 O2 |
| Molecular Weight | 432.479 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3cccnc3)CC4)C |
| SMILES | CACTVS | 3.341 | C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[CH](CC3)c4cccnc4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O |
| Canonical SMILES | CACTVS | 3.341 | C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C[C@](c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | FLRYWTWLHWACRP-GRWTVWFQSA-N |
Drug Info: DrugBank
| DrugBank ID | DB07619 |
|---|---|
| Name | N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide |
| Groups | experimental |
| Synonyms | N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREM... | unknown |
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison
T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS.
Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682
