2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide

C29H33F3N4O4 — CID 164958147

About 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide

2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide (PubChem CID 164958147) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
• PubChem CID: 164958147
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
• SMILES: COCCCCc1cc(C2CN(C(C)C(=O)Nc3ccc(Oc4ccc(F)cc4)cn3)CCC2(F)F)c[nH]c1=O
• InChI: InChI=1S/C29H33F3N4O4/c1-19(27(37)35-26-11-10-24(17-33-26)40-23-8-6-22(30)7-9-23)36-13-12-29(31,32)25(18-36)21-15-20(28(38)34-16-21)5-3-4-14-39-2/h6-11,15-17,19,25H,3-5,12-14,18H2,1-2H3,(H,34,38)(H,33,35,37)
• InChIKey: BLKFVDKNPORNAR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

The IUPAC name of 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide (CID 164958147) is 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

The canonical SMILES for 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide is COCCCCc1cc(C2CN(C(C)C(=O)Nc3ccc(Oc4ccc(F)cc4)cn3)CCC2(F)F)c[nH]c1=O.

What is the InChIKey of 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

The InChIKey is BLKFVDKNPORNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-19(27(37)35-26-11-10-24(17-33-26)40-23-8-6-22(30)7-9-23)36-13-12-29(31,32)25(18-36)21-15-20(28(38)34-16-21)5-3-4-14-39-2/h6-11,15-17,19,25H,3-5,12-14,18H2,1-2H3,(H,34,38)(H,33,35,37).

What are the key properties of 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide has a molecular weight of 558.60 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide is sourced from PubChem (CID 164958147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).