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

C21H15F3N8O — CID 162722165

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2n1
InChIInChI=1S/C21H15F3N8O/c1-25-21-26-8-14-6-11(4-5-16(14)27-21)17-10-32(31-28-17)9-13-3-2-12(7-15(13)22)19-29-30-20(33-19)18(23)24/h2-8,10,18H,9H2,1H3,(H,25,26,27)
InChIKeyNCBKTWOUSUAMFH-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.11
Rot. Bonds6

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine (PubChem CID 162722165) has the molecular formula C21H15F3N8O and a molecular weight of 452.40 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine
PubChem CID162722165
Molecular FormulaC21H15F3N8O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2n1
InChIInChI=1S/C21H15F3N8O/c1-25-21-26-8-14-6-11(4-5-16(14)27-21)17-10-32(31-28-17)9-13-3-2-12(7-15(13)22)19-29-30-20(33-19)18(23)24/h2-8,10,18H,9H2,1H3,(H,25,26,27)
InChIKeyNCBKTWOUSUAMFH-UHFFFAOYSA-N
XLogP4.11
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.11
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]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine (CID 162722165) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine is CNc1ncc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2n1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
The InChIKey is NCBKTWOUSUAMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O/c1-25-21-26-8-14-6-11(4-5-16(14)27-21)17-10-32(31-28-17)9-13-3-2-12(7-15(13)22)19-29-30-20(33-19)18(23)24/h2-8,10,18H,9H2,1H3,(H,25,26,27).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine has a molecular weight of 452.40 g/mol, XLogP of 4.11, 6 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]-2-fluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine is sourced from PubChem (CID 162722165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).