4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C31H35FN5OP — CID 178135051

About 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 178135051) has the molecular formula C31H35FN5OP and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• PubChem CID: 178135051
• Molecular Formula: C31H35FN5OP
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• SMILES: Cc1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(CCP(C)C)c2c1
• InChI: InChI=1S/C31H35FN5OP/c1-22-7-10-28-29(17-22)37(15-16-39(2)3)30(34-28)20-36-13-11-24(12-14-36)27-5-4-6-31(35-27)38-21-25-9-8-23(19-33)18-26(25)32/h4-10,17-18,24H,11-16,20-21H2,1-3H3
• InChIKey: OIMVDPQWYVRHDT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 66.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 178135051) is 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is Cc1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(CCP(C)C)c2c1.

What is the InChIKey of 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The InChIKey is OIMVDPQWYVRHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN5OP/c1-22-7-10-28-29(17-22)37(15-16-39(2)3)30(34-28)20-36-13-11-24(12-14-36)27-5-4-6-31(35-27)38-21-25-9-8-23(19-33)18-26(25)32/h4-10,17-18,24H,11-16,20-21H2,1-3H3.

What are the key properties of 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 543.63 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 178135051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).