1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one

C27H24F3N5O3 — CID 155729417

IUPAC1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
SMILESCN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3ccc(-c4ccco4)cc32)CC1
InChIInChI=1S/C27H24F3N5O3/c1-33-10-8-19(9-11-33)35-22-14-16(23-3-2-12-37-23)6-7-21(22)34(27(35)36)15-18-5-4-17(13-20(18)28)25-31-32-26(38-25)24(29)30/h2-7,12-14,19,24H,8-11,15H2,1H3
InChIKeyVSPVSTBBOKCFOK-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.50
Rot. Bonds6

About 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one

1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one (PubChem CID 155729417) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
PubChem CID155729417
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Name1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
SMILESCN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3ccc(-c4ccco4)cc32)CC1
InChIInChI=1S/C27H24F3N5O3/c1-33-10-8-19(9-11-33)35-22-14-16(23-3-2-12-37-23)6-7-21(22)34(27(35)36)15-18-5-4-17(13-20(18)28)25-31-32-26(38-25)24(29)30/h2-7,12-14,19,24H,8-11,15H2,1H3
InChIKeyVSPVSTBBOKCFOK-UHFFFAOYSA-N
XLogP5.50
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
The IUPAC name of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one (CID 155729417) is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one.
What is the SMILES notation for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
The canonical SMILES for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one is CN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3ccc(-c4ccco4)cc32)CC1.
What is the InChIKey of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
The InChIKey is VSPVSTBBOKCFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-33-10-8-19(9-11-33)35-22-14-16(23-3-2-12-37-23)6-7-21(22)34(27(35)36)15-18-5-4-17(13-20(18)28)25-31-32-26(38-25)24(29)30/h2-7,12-14,19,24H,8-11,15H2,1H3.
What are the key properties of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one has a molecular weight of 523.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-5-(furan-2-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one is sourced from PubChem (CID 155729417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).