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

C21H15F3N8O — CID 162722206

IUPAC6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine
SMILESCNc1ccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)n3)ccc2n1
InChIInChI=1S/C21H15F3N8O/c1-25-17-7-4-12-9-13(3-6-16(12)26-17)19-27-31-32(30-19)10-11-2-5-14(15(22)8-11)20-28-29-21(33-20)18(23)24/h2-9,18H,10H2,1H3,(H,25,26)
InChIKeyWOVUOUJEFQMUJG-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.11
Rot. Bonds6

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

6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine (PubChem CID 162722206) has the molecular formula C21H15F3N8O and a molecular weight of 452.40 g/mol. Its IUPAC name is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine
PubChem CID162722206
Molecular FormulaC21H15F3N8O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine
SMILESCNc1ccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)n3)ccc2n1
InChIInChI=1S/C21H15F3N8O/c1-25-17-7-4-12-9-13(3-6-16(12)26-17)19-27-31-32(30-19)10-11-2-5-14(15(22)8-11)20-28-29-21(33-20)18(23)24/h2-9,18H,10H2,1H3,(H,25,26)
InChIKeyWOVUOUJEFQMUJG-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-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine?
The IUPAC name of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine (CID 162722206) is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine.
What is the SMILES notation for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine?
The canonical SMILES for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine is CNc1ccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)n3)ccc2n1.
What is the InChIKey of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine?
The InChIKey is WOVUOUJEFQMUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O/c1-25-17-7-4-12-9-13(3-6-16(12)26-17)19-27-31-32(30-19)10-11-2-5-14(15(22)8-11)20-28-29-21(33-20)18(23)24/h2-9,18H,10H2,1H3,(H,25,26).
What are the key properties of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine?
6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-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-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-N-methylquinolin-2-amine is sourced from PubChem (CID 162722206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).