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

C20H15F3N8O — CID 162721941

IUPAC5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)ccc21
InChIInChI=1S/C20H15F3N8O/c1-30-16-5-3-11(7-14(16)25-20(30)24)15-9-31(29-26-15)8-10-2-4-12(13(21)6-10)18-27-28-19(32-18)17(22)23/h2-7,9,17H,8H2,1H3,(H2,24,25)
InChIKeyYOKUXCJPTNCHJV-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.59
Rot. Bonds5

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

5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (PubChem CID 162721941) has the molecular formula C20H15F3N8O and a molecular weight of 440.39 g/mol. Its IUPAC name is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
PubChem CID162721941
Molecular FormulaC20H15F3N8O
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)ccc21
InChIInChI=1S/C20H15F3N8O/c1-30-16-5-3-11(7-14(16)25-20(30)24)15-9-31(29-26-15)8-10-2-4-12(13(21)6-10)18-27-28-19(32-18)17(22)23/h2-7,9,17H,8H2,1H3,(H2,24,25)
InChIKeyYOKUXCJPTNCHJV-UHFFFAOYSA-N
XLogP3.59
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.59
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]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (CID 162721941) is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]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]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is Cn1c(N)nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)ccc21.
What is the InChIKey of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is YOKUXCJPTNCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N8O/c1-30-16-5-3-11(7-14(16)25-20(30)24)15-9-31(29-26-15)8-10-2-4-12(13(21)6-10)18-27-28-19(32-18)17(22)23/h2-7,9,17H,8H2,1H3,(H2,24,25).
What are the key properties of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 440.39 g/mol, XLogP of 3.59, 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]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 162721941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).