E46

N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Created:2011-11-12
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count50
Aromatic Bond Count16
2D diagram of E46

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Chemical Component Summary

NameN-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Systematic Name (OpenEye OEToolkits)N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
FormulaC18 H19 F3 N6 O
Molecular Weight392.378
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
SMILESCACTVS3.385FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
SMILESOpenEye OEToolkits1.9.2c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2
Canonical SMILESCACTVS3.385 FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2
InChIInChI1.03 InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)
InChIKeyInChI1.03 OZAALIWIRMBCOR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1952113
PubChem 53372541
ChEMBL CHEMBL1952113