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

C27H26F2N6O3 — CID 155729522

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

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one (PubChem CID 155729522) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one
• PubChem CID: 155729522
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one
• SMILES: Cc1ccc(-c2ccc3c(c2)n(Cc2ccc(-c4nnc(C(F)F)o4)cn2)c(=O)n3C2CCN(C)CC2)o1
• InChI: InChI=1S/C27H26F2N6O3/c1-16-3-8-23(37-16)17-5-7-21-22(13-17)34(27(36)35(21)20-9-11-33(2)12-10-20)15-19-6-4-18(14-30-19)25-31-32-26(38-25)24(28)29/h3-8,13-14,20,24H,9-12,15H2,1-2H3
• InChIKey: XTGPGEBXJMJLTM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 95.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one?

The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one (CID 155729522) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one.

What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one?

The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one is Cc1ccc(-c2ccc3c(c2)n(Cc2ccc(-c4nnc(C(F)F)o4)cn2)c(=O)n3C2CCN(C)CC2)o1.

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

The InChIKey is XTGPGEBXJMJLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-16-3-8-23(37-16)17-5-7-21-22(13-17)34(27(36)35(21)20-9-11-33(2)12-10-20)15-19-6-4-18(14-30-19)25-31-32-26(38-25)24(28)29/h3-8,13-14,20,24H,9-12,15H2,1-2H3.

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

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one has a molecular weight of 520.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one is sourced from PubChem (CID 155729522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).