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

C19H13F4N9O — CID 162722329

IUPAC5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3nnn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)n3)ccc21
InChIInChI=1S/C19H13F4N9O/c1-31-14-3-2-8(5-13(14)25-19(31)24)16-26-30-32(29-16)7-9-4-12(21)10(6-11(9)20)17-27-28-18(33-17)15(22)23/h2-6,15H,7H2,1H3,(H2,24,25)
InChIKeyFCXVBZMMGLLXKW-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.12
Rot. Bonds5

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

5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine (PubChem CID 162722329) has the molecular formula C19H13F4N9O and a molecular weight of 459.37 g/mol. Its IUPAC name is 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine
PubChem CID162722329
Molecular FormulaC19H13F4N9O
Molecular Weight459.37 g/mol
Exact Mass459.12
IUPAC Name5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3nnn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)n3)ccc21
InChIInChI=1S/C19H13F4N9O/c1-31-14-3-2-8(5-13(14)25-19(31)24)16-26-30-32(29-16)7-9-4-12(21)10(6-11(9)20)17-27-28-18(33-17)15(22)23/h2-6,15H,7H2,1H3,(H2,24,25)
InChIKeyFCXVBZMMGLLXKW-UHFFFAOYSA-N
XLogP3.12
TPSA126.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.12
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]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine (CID 162722329) is 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine is Cn1c(N)nc2cc(-c3nnn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)n3)ccc21.
What is the InChIKey of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is FCXVBZMMGLLXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N9O/c1-31-14-3-2-8(5-13(14)25-19(31)24)16-26-30-32(29-16)7-9-4-12(21)10(6-11(9)20)17-27-28-18(33-17)15(22)23/h2-6,15H,7H2,1H3,(H2,24,25).
What are the key properties of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine?
5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 459.37 g/mol, XLogP of 3.12, 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]-2,5-difluorophenyl]methyl]tetrazol-5-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 162722329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).