2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

C23H20F2N8O — CID 162722275

IUPAC2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5nc(N6CCCC6)[nH]c5c4)nn3)cc2)o1
InChIInChI=1S/C23H20F2N8O/c24-20(25)22-30-29-21(34-22)15-5-3-14(4-6-15)12-33-13-19(28-31-33)16-7-8-17-18(11-16)27-23(26-17)32-9-1-2-10-32/h3-8,11,13,20H,1-2,9-10,12H2,(H,26,27)
InChIKeyYZAFBRVHBKTTSB-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.46
Rot. Bonds6

About 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722275) has the molecular formula C23H20F2N8O and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722275
Molecular FormulaC23H20F2N8O
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5nc(N6CCCC6)[nH]c5c4)nn3)cc2)o1
InChIInChI=1S/C23H20F2N8O/c24-20(25)22-30-29-21(34-22)15-5-3-14(4-6-15)12-33-13-19(28-31-33)16-7-8-17-18(11-16)27-23(26-17)32-9-1-2-10-32/h3-8,11,13,20H,1-2,9-10,12H2,(H,26,27)
InChIKeyYZAFBRVHBKTTSB-UHFFFAOYSA-N
XLogP4.46
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722275) is 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5nc(N6CCCC6)[nH]c5c4)nn3)cc2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is YZAFBRVHBKTTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O/c24-20(25)22-30-29-21(34-22)15-5-3-14(4-6-15)12-33-13-19(28-31-33)16-7-8-17-18(11-16)27-23(26-17)32-9-1-2-10-32/h3-8,11,13,20H,1-2,9-10,12H2,(H,26,27).
What are the key properties of 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 462.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[4-(2-pyrrolidin-1-yl-3H-benzimidazol-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).