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

C19H14F3N9O — CID 162722268

IUPAC5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)ccc21
InChIInChI=1S/C19H14F3N9O/c1-30-14-5-4-9(7-13(14)24-19(30)23)16-25-29-31(28-16)8-11-3-2-10(6-12(11)20)17-26-27-18(32-17)15(21)22/h2-7,15H,8H2,1H3,(H2,23,24)
InChIKeyTXTKYMZBAHYMTO-UHFFFAOYSA-N
MW441.38 g/mol
LogP2.98
Rot. Bonds5

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

5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine (PubChem CID 162722268) has the molecular formula C19H14F3N9O and a molecular weight of 441.38 g/mol. Its IUPAC name is 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine
PubChem CID162722268
Molecular FormulaC19H14F3N9O
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Name5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)ccc21
InChIInChI=1S/C19H14F3N9O/c1-30-14-5-4-9(7-13(14)24-19(30)23)16-25-29-31(28-16)8-11-3-2-10(6-12(11)20)17-26-27-18(32-17)15(21)22/h2-7,15H,8H2,1H3,(H2,23,24)
InChIKeyTXTKYMZBAHYMTO-UHFFFAOYSA-N
XLogP2.98
TPSA126.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine (CID 162722268) is 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine is Cn1c(N)nc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)ccc21.
What is the InChIKey of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is TXTKYMZBAHYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N9O/c1-30-14-5-4-9(7-13(14)24-19(30)23)16-25-29-31(28-16)8-11-3-2-10(6-12(11)20)17-26-27-18(32-17)15(21)22/h2-7,15H,8H2,1H3,(H2,23,24).
What are the key properties of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 441.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 162722268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).