ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C34H36FN3O5 — CID 4040943

About ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 4040943) has the molecular formula C34H36FN3O5 and a molecular weight of 585.68 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 4040943
• Molecular Formula: C34H36FN3O5
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.26
• IUPAC Name: ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(c4ccccc4OC)CC3)c2)C(=O)CC1c1cccc(F)c1
• InChI: InChI=1S/C34H36FN3O5/c1-4-43-34(41)32-23(2)38(31(39)21-28(32)25-10-8-12-27(35)20-25)22-24-9-7-11-26(19-24)33(40)37-17-15-36(16-18-37)29-13-5-6-14-30(29)42-3/h5-14,19-20,28H,4,15-18,21-22H2,1-3H3
• InChIKey: RRUVUHNUGQBJNH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 4040943) is ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

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

The canonical SMILES for ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(c4ccccc4OC)CC3)c2)C(=O)CC1c1cccc(F)c1.

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

The InChIKey is RRUVUHNUGQBJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O5/c1-4-43-34(41)32-23(2)38(31(39)21-28(32)25-10-8-12-27(35)20-25)22-24-9-7-11-26(19-24)33(40)37-17-15-36(16-18-37)29-13-5-6-14-30(29)42-3/h5-14,19-20,28H,4,15-18,21-22H2,1-3H3.

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

ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4040943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).