3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one

C27H28N4O — CID 125017351

About 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one (PubChem CID 125017351) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one
• PubChem CID: 125017351
• Molecular Formula: C27H28N4O
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.23
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one
• SMILES: Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)n1
• InChI: InChI=1S/C27H28N4O/c1-19-16-22(20-8-3-2-4-9-20)17-25(28-19)21-10-7-15-31(18-21)27(32)14-13-26-29-23-11-5-6-12-24(23)30-26/h2-6,8-9,11-12,16-17,21H,7,10,13-15,18H2,1H3,(H,29,30)/t21-/m0/s1
• InChIKey: XGVBQZFQPQOXFK-NRFANRHFSA-N
• XLogP: 5.27
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one (CID 125017351) is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one is Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)n1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

The InChIKey is XGVBQZFQPQOXFK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O/c1-19-16-22(20-8-3-2-4-9-20)17-25(28-19)21-10-7-15-31(18-21)27(32)14-13-26-29-23-11-5-6-12-24(23)30-26/h2-6,8-9,11-12,16-17,21H,7,10,13-15,18H2,1H3,(H,29,30)/t21-/m0/s1.

What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one has a molecular weight of 424.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 125017351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).