2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C27H27FN2O3 — CID 110091992

About 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 110091992) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• PubChem CID: 110091992
• Molecular Formula: C27H27FN2O3
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.20
• IUPAC Name: 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• SMILES: Cc1cc(-c2ccc(F)cc2)cc(C2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)n1
• InChI: InChI=1S/C27H27FN2O3/c1-16-14-20(18-6-8-21(28)9-7-18)15-22(29-16)19-10-12-30(13-11-19)27(32)26-17(2)25-23(31)4-3-5-24(25)33-26/h6-9,14-15,19H,3-5,10-13H2,1-2H3
• InChIKey: KMBMZVVXVKUTQP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 63.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?

The IUPAC name of 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 110091992) is 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?

The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1cc(-c2ccc(F)cc2)cc(C2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)n1.

What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?

The InChIKey is KMBMZVVXVKUTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-16-14-20(18-6-8-21(28)9-7-18)15-22(29-16)19-10-12-30(13-11-19)27(32)26-17(2)25-23(31)4-3-5-24(25)33-26/h6-9,14-15,19H,3-5,10-13H2,1-2H3.

What are the key properties of 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?

2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 446.52 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 110091992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).