1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one

C27H23F4N5O3 — CID 155729816

About 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one

1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one (PubChem CID 155729816) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
• PubChem CID: 155729816
• Molecular Formula: C27H23F4N5O3
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
• SMILES: CN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3cc(F)c(-c4ccoc4)cc32)CC1
• InChI: InChI=1S/C27H23F4N5O3/c1-34-7-4-18(5-8-34)36-23-11-19(17-6-9-38-14-17)21(29)12-22(23)35(27(36)37)13-16-3-2-15(10-20(16)28)25-32-33-26(39-25)24(30)31/h2-3,6,9-12,14,18,24H,4-5,7-8,13H2,1H3
• InChIKey: WSFAQYWGRLEQCQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 82.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-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]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one (CID 155729816) is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-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]-6-fluoro-5-(furan-3-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]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one is CN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3cc(F)c(-c4ccoc4)cc32)CC1.

What is the InChIKey of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?

The InChIKey is WSFAQYWGRLEQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c1-34-7-4-18(5-8-34)36-23-11-19(17-6-9-38-14-17)21(29)12-22(23)35(27(36)37)13-16-3-2-15(10-20(16)28)25-32-33-26(39-25)24(30)31/h2-3,6,9-12,14,18,24H,4-5,7-8,13H2,1H3.

What are the key properties of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?

1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one has a molecular weight of 541.51 g/mol, XLogP of 5.64, 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]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one is sourced from PubChem (CID 155729816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).