[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium

C31H43FN3O4+ — CID 123680473

About [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium

[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium (PubChem CID 123680473) has the molecular formula C31H43FN3O4+ and a molecular weight of 540.70 g/mol. Its IUPAC name is [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium.

Molecular Properties

• Compound Name: [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium
• PubChem CID: 123680473
• Molecular Formula: C31H43FN3O4+
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium
• SMILES: CCOc1cc(C[NH2+]CCC2(CC)CC(=O)N(C3CCC(=O)N(C)C3)C2)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C31H42FN3O4/c1-5-31(18-29(37)35(21-31)25-12-13-28(36)34(4)20-25)14-15-33-19-22-16-26(38-6-2)30(27(17-22)39-7-3)23-8-10-24(32)11-9-23/h8-11,16-17,25,33H,5-7,12-15,18-21H2,1-4H3/p+1
• InChIKey: JOAHRAXOEPXFGE-UHFFFAOYSA-O
• XLogP: 3.99
• TPSA: 75.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium?

The IUPAC name of [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium (CID 123680473) is [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium.

What is the SMILES notation for [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium?

The canonical SMILES for [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium is CCOc1cc(C[NH2+]CCC2(CC)CC(=O)N(C3CCC(=O)N(C)C3)C2)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium?

The InChIKey is JOAHRAXOEPXFGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42FN3O4/c1-5-31(18-29(37)35(21-31)25-12-13-28(36)34(4)20-25)14-15-33-19-22-16-26(38-6-2)30(27(17-22)39-7-3)23-8-10-24(32)11-9-23/h8-11,16-17,25,33H,5-7,12-15,18-21H2,1-4H3/p+1.

What are the key properties of [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium?

[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium has a molecular weight of 540.70 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-[2-[3-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)-5-oxopyrrolidin-3-yl]ethyl]azanium is sourced from PubChem (CID 123680473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).