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

C27H27FN4O — CID 124951832

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

3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 124951832) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one
• PubChem CID: 124951832
• Molecular Formula: C27H27FN4O
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one
• SMILES: Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)n1
• InChI: InChI=1S/C27H27FN4O/c1-18-15-21(19-8-10-22(28)11-9-19)16-25(29-18)20-5-4-14-32(17-20)27(33)13-12-26-30-23-6-2-3-7-24(23)31-26/h2-3,6-11,15-16,20H,4-5,12-14,17H2,1H3,(H,30,31)/t20-/m0/s1
• InChIKey: DKHOJWRUHQVZBW-FQEVSTJZSA-N
• XLogP: 5.41
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.41
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-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 124951832) is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one is Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)n1.

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

The InChIKey is DKHOJWRUHQVZBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-18-15-21(19-8-10-22(28)11-9-19)16-25(29-18)20-5-4-14-32(17-20)27(33)13-12-26-30-23-6-2-3-7-24(23)31-26/h2-3,6-11,15-16,20H,4-5,12-14,17H2,1H3,(H,30,31)/t20-/m0/s1.

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

3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 442.54 g/mol, XLogP of 5.41, 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-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124951832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).