4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione

C37H29F4N3O4 — CID 71761240

About 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione

4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione (PubChem CID 71761240) has the molecular formula C37H29F4N3O4 and a molecular weight of 655.65 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione.

Molecular Properties

• Compound Name: 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione
• PubChem CID: 71761240
• Molecular Formula: C37H29F4N3O4
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.21
• IUPAC Name: 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione
• SMILES: O=C(CC(=O)c1cc(Cc2c(F)cc(F)cc2F)cn(Cc2ccc(F)cc2)c1=O)C(=O)N1CCN(c2cccc3ccccc23)CC1
• InChI: InChI=1S/C37H29F4N3O4/c38-26-10-8-23(9-11-26)21-44-22-24(16-29-31(40)18-27(39)19-32(29)41)17-30(36(44)47)34(45)20-35(46)37(48)43-14-12-42(13-15-43)33-7-3-5-25-4-1-2-6-28(25)33/h1-11,17-19,22H,12-16,20-21H2
• InChIKey: DZZMFTALARWHQN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 79.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione (CID 71761240) is 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione.

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

The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione is O=C(CC(=O)c1cc(Cc2c(F)cc(F)cc2F)cn(Cc2ccc(F)cc2)c1=O)C(=O)N1CCN(c2cccc3ccccc23)CC1.

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

The InChIKey is DZZMFTALARWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F4N3O4/c38-26-10-8-23(9-11-26)21-44-22-24(16-29-31(40)18-27(39)19-32(29)41)17-30(36(44)47)34(45)20-35(46)37(48)43-14-12-42(13-15-43)33-7-3-5-25-4-1-2-6-28(25)33/h1-11,17-19,22H,12-16,20-21H2.

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

4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione has a molecular weight of 655.65 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione is sourced from PubChem (CID 71761240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).