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

C20H14F4N8O — CID 162722421

IUPAC5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)ccc21
InChIInChI=1S/C20H14F4N8O/c1-31-16-3-2-9(5-14(16)26-20(31)25)15-8-32(30-27-15)7-10-4-13(22)11(6-12(10)21)18-28-29-19(33-18)17(23)24/h2-6,8,17H,7H2,1H3,(H2,25,26)
InChIKeyKUAKIBIIUVFFTF-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.73
Rot. Bonds5

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

5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (PubChem CID 162722421) has the molecular formula C20H14F4N8O and a molecular weight of 458.38 g/mol. Its IUPAC name is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
PubChem CID162722421
Molecular FormulaC20H14F4N8O
Molecular Weight458.38 g/mol
Exact Mass458.12
IUPAC Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)ccc21
InChIInChI=1S/C20H14F4N8O/c1-31-16-3-2-9(5-14(16)26-20(31)25)15-8-32(30-27-15)7-10-4-13(22)11(6-12(10)21)18-28-29-19(33-18)17(23)24/h2-6,8,17H,7H2,1H3,(H2,25,26)
InChIKeyKUAKIBIIUVFFTF-UHFFFAOYSA-N
XLogP3.73
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (CID 162722421) is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is Cn1c(N)nc2cc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)ccc21.
What is the InChIKey of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is KUAKIBIIUVFFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N8O/c1-31-16-3-2-9(5-14(16)26-20(31)25)15-8-32(30-27-15)7-10-4-13(22)11(6-12(10)21)18-28-29-19(33-18)17(23)24/h2-6,8,17H,7H2,1H3,(H2,25,26).
What are the key properties of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 458.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 162722421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).