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

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of D3E

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Chemical Component Summary

NameN-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
FormulaC24 H27 F3 N2 O2
Molecular Weight432.479
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3cccnc3)CC4)C
SMILESCACTVS3.341C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[CH](CC3)c4cccnc4)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CC(c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O
Canonical SMILESCACTVS3.341 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@](c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O
InChIInChI1.03 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
InChIKeyInChI1.03 FLRYWTWLHWACRP-GRWTVWFQSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07619 
NameN-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Groups experimental
SynonymsN-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
11-beta-hydroxysteroid dehydrogenase 1MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREM...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