2V6

N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Created: 2014-02-20
Last modified:  2014-06-04

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count0
Bond Count36
Aromatic Bond Count16
2D diagram of 2V6
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Chemical Component Summary

NameN-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Systematic Name (OpenEye OEToolkits)N-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
FormulaC14 H7 F8 N5
Molecular Weight397.226
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1c(F)cc(cc1F)Nc2cc(nc3nc(nn23)C(F)(F)F)C
SMILESCACTVS3.385Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)(F)F)F
Canonical SMILESCACTVS3.385 Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)(F)F)F
InChIInChI1.03 InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
InChIKeyInChI1.03 JEEOGRYTTNEULC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 51031042
ChEMBL CHEMBL3289672
CCDC/CSD NOMGIH