1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one

C31H37FN2O3 — CID 58190134

About 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one

1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one (PubChem CID 58190134) has the molecular formula C31H37FN2O3 and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one
• PubChem CID: 58190134
• Molecular Formula: C31H37FN2O3
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.28
• IUPAC Name: 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one
• SMILES: CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCCN4CCCCC4)c3)nc2)cc1
• InChI: InChI=1S/C31H37FN2O3/c1-2-36-30-13-9-25(10-14-30)26-8-11-28(33-23-26)22-29(35)12-7-24-19-27(32)21-31(20-24)37-18-6-17-34-15-4-3-5-16-34/h8-11,13-14,19-21,23H,2-7,12,15-18,22H2,1H3
• InChIKey: GHZDITXJOMTUAS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?

The IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one (CID 58190134) is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one.

What is the SMILES notation for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?

The canonical SMILES for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCCN4CCCCC4)c3)nc2)cc1.

What is the InChIKey of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?

The InChIKey is GHZDITXJOMTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O3/c1-2-36-30-13-9-25(10-14-30)26-8-11-28(33-23-26)22-29(35)12-7-24-19-27(32)21-31(20-24)37-18-6-17-34-15-4-3-5-16-34/h8-11,13-14,19-21,23H,2-7,12,15-18,22H2,1H3.

What are the key properties of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?

1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one has a molecular weight of 504.65 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).