6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine

C22H17F3N8O — CID 162722870

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine
SMILESCCNc1ncc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)ccc2n1
InChIInChI=1S/C22H17F3N8O/c1-2-26-22-27-9-14-8-13(4-6-17(14)28-22)18-11-33(32-29-18)10-12-3-5-15(16(23)7-12)20-30-31-21(34-20)19(24)25/h3-9,11,19H,2,10H2,1H3,(H,26,27,28)
InChIKeyDYGYKVKEDOXUAS-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.50
Rot. Bonds7

About 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine (PubChem CID 162722870) has the molecular formula C22H17F3N8O and a molecular weight of 466.43 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine
PubChem CID162722870
Molecular FormulaC22H17F3N8O
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine
SMILESCCNc1ncc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)ccc2n1
InChIInChI=1S/C22H17F3N8O/c1-2-26-22-27-9-14-8-13(4-6-17(14)28-22)18-11-33(32-29-18)10-12-3-5-15(16(23)7-12)20-30-31-21(34-20)19(24)25/h3-9,11,19H,2,10H2,1H3,(H,26,27,28)
InChIKeyDYGYKVKEDOXUAS-UHFFFAOYSA-N
XLogP4.50
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine (CID 162722870) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine is CCNc1ncc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)ccc2n1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine?
The InChIKey is DYGYKVKEDOXUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O/c1-2-26-22-27-9-14-8-13(4-6-17(14)28-22)18-11-33(32-29-18)10-12-3-5-15(16(23)7-12)20-30-31-21(34-20)19(24)25/h3-9,11,19H,2,10H2,1H3,(H,26,27,28).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine has a molecular weight of 466.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-N-ethylquinazolin-2-amine is sourced from PubChem (CID 162722870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).