6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

C30H21F4N3O3 — CID 2332869

About 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2332869) has the molecular formula C30H21F4N3O3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 2332869
• Molecular Formula: C30H21F4N3O3
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.15
• IUPAC Name: 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C30H21F4N3O3/c31-19-7-9-20(10-8-19)35-13-15-36(16-14-35)27(38)23-11-12-25-26-22(23)5-2-6-24(26)28(39)37(29(25)40)21-4-1-3-18(17-21)30(32,33)34/h1-12,17H,13-16H2
• InChIKey: NWXVIBACXYVVAU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 2332869) is 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is NWXVIBACXYVVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F4N3O3/c31-19-7-9-20(10-8-19)35-13-15-36(16-14-35)27(38)23-11-12-25-26-22(23)5-2-6-24(26)28(39)37(29(25)40)21-4-1-3-18(17-21)30(32,33)34/h1-12,17H,13-16H2.

What are the key properties of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?

6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 547.51 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2332869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).