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

C35H38FN3O4 — CID 3373796

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

ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 3373796) has the molecular formula C35H38FN3O4 and a molecular weight of 583.70 g/mol. Its IUPAC name is ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 3373796
• Molecular Formula: C35H38FN3O4
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.28
• IUPAC Name: ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)C(=O)CC1c1cccc(F)c1
• InChI: InChI=1S/C35H38FN3O4/c1-3-43-35(42)33-24(2)39(32(40)21-31(33)28-10-7-11-29(36)20-28)23-26-12-14-27(15-13-26)34(41)37-30-16-18-38(19-17-30)22-25-8-5-4-6-9-25/h4-15,20,30-31H,3,16-19,21-23H2,1-2H3,(H,37,41)
• InChIKey: LKUXJHDTBKYEPC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 3373796) is ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

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

The canonical SMILES for ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)C(=O)CC1c1cccc(F)c1.

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

The InChIKey is LKUXJHDTBKYEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O4/c1-3-43-35(42)33-24(2)39(32(40)21-31(33)28-10-7-11-29(36)20-28)23-26-12-14-27(15-13-26)34(41)37-30-16-18-38(19-17-30)22-25-8-5-4-6-9-25/h4-15,20,30-31H,3,16-19,21-23H2,1-2H3,(H,37,41).

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

ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 583.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3373796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).