1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione

C36H34F4N4O4 — CID 123713893

About 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione

1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione (PubChem CID 123713893) has the molecular formula C36H34F4N4O4 and a molecular weight of 662.68 g/mol. Its IUPAC name is 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione.

Molecular Properties

• Compound Name: 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
• PubChem CID: 123713893
• Molecular Formula: C36H34F4N4O4
• Molecular Weight: 662.68 g/mol
• Exact Mass: 662.25
• IUPAC Name: 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
• SMILES: CCN(C)c1ccc(N2CCN(C(=O)C(=O)CC(=O)c3cc(Cc4c(F)cc(F)cc4F)cn(Cc4ccccc4F)c3=O)CC2)cc1
• InChI: InChI=1S/C36H34F4N4O4/c1-3-41(2)26-8-10-27(11-9-26)42-12-14-43(15-13-42)36(48)34(46)20-33(45)29-17-23(16-28-31(39)18-25(37)19-32(28)40)21-44(35(29)47)22-24-6-4-5-7-30(24)38/h4-11,17-19,21H,3,12-16,20,22H2,1-2H3
• InChIKey: NGSWYNWTWBRQIQ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 82.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

The IUPAC name of 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione (CID 123713893) is 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione.

What is the SMILES notation for 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

The canonical SMILES for 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione is CCN(C)c1ccc(N2CCN(C(=O)C(=O)CC(=O)c3cc(Cc4c(F)cc(F)cc4F)cn(Cc4ccccc4F)c3=O)CC2)cc1.

What is the InChIKey of 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

The InChIKey is NGSWYNWTWBRQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F4N4O4/c1-3-41(2)26-8-10-27(11-9-26)42-12-14-43(15-13-42)36(48)34(46)20-33(45)29-17-23(16-28-31(39)18-25(37)19-32(28)40)21-44(35(29)47)22-24-6-4-5-7-30(24)38/h4-11,17-19,21H,3,12-16,20,22H2,1-2H3.

What are the key properties of 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione has a molecular weight of 662.68 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione is sourced from PubChem (CID 123713893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).