BXV

4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid

Created:2017-09-04
Last modified:  2018-02-07

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count54
Aromatic Bond Count12
2D diagram of BXV

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Chemical Component Summary

Name4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid
Systematic Name (OpenEye OEToolkits)4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid
FormulaC21 H21 F3 N2 O5
Molecular Weight438.397
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)Oc1ccc(cc1)NC(NC2CCC(CC2)Oc3ccc(cc3)C(O)=O)=O
SMILESCACTVS3.385OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
Canonical SMILESCACTVS3.385 OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
InChIInChI1.03 InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
InChIKeyInChI1.03 XDVFKCZZXOGEMN-CZIWCDLHSA-N