ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate

C32H40FN3O4 — CID 3598295

About ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 3598295) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 3598295
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCCN3CCCCC3C)c2)C(=O)CC1c1cccc(F)c1
• InChI: InChI=1S/C32H40FN3O4/c1-4-40-32(39)30-23(3)36(29(37)20-28(30)25-12-8-14-27(33)19-25)21-24-11-7-13-26(18-24)31(38)34-15-9-17-35-16-6-5-10-22(35)2/h7-8,11-14,18-19,22,28H,4-6,9-10,15-17,20-21H2,1-3H3,(H,34,38)
• InChIKey: AYBRLBAPZYTUDS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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 ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 3598295) is ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCCN3CCCCC3C)c2)C(=O)CC1c1cccc(F)c1.

What is the InChIKey of ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is AYBRLBAPZYTUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-4-40-32(39)30-23(3)36(29(37)20-28(30)25-12-8-14-27(33)19-25)21-24-11-7-13-26(18-24)31(38)34-15-9-17-35-16-6-5-10-22(35)2/h7-8,11-14,18-19,22,28H,4-6,9-10,15-17,20-21H2,1-3H3,(H,34,38).

What are the key properties of ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 549.69 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3598295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).