3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile

C29H27FN4O2 — CID 18780694

About 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile

3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile (PubChem CID 18780694) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
• PubChem CID: 18780694
• Molecular Formula: C29H27FN4O2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.21
• IUPAC Name: 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(Cn2c(=O)n(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)c3ccccc32)c1
• InChI: InChI=1S/C29H27FN4O2/c30-25-10-8-23(9-11-25)28(35)24-12-14-32(15-13-24)16-17-33-26-6-1-2-7-27(26)34(29(33)36)20-22-5-3-4-21(18-22)19-31/h1-11,18,24H,12-17,20H2
• InChIKey: CMSGNMXQDYFWCM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 71.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile (CID 18780694) is 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2c(=O)n(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)c3ccccc32)c1.

What is the InChIKey of 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile?

The InChIKey is CMSGNMXQDYFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c30-25-10-8-23(9-11-25)28(35)24-12-14-32(15-13-24)16-17-33-26-6-1-2-7-27(26)34(29(33)36)20-22-5-3-4-21(18-22)19-31/h1-11,18,24H,12-17,20H2.

What are the key properties of 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile?

3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 482.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18780694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).