(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C23H18BrF2N3O2 — CID 126026777

About (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126026777) has the molecular formula C23H18BrF2N3O2 and a molecular weight of 486.32 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126026777
• Molecular Formula: C23H18BrF2N3O2
• Molecular Weight: 486.32 g/mol
• Exact Mass: 485.06
• IUPAC Name: (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Br)cc1F
• InChI: InChI=1S/C23H18BrF2N3O2/c1-13-9-16(14(2)29(13)21-8-5-17(24)11-19(21)26)10-20-22(30)28(23(31)27-20)12-15-3-6-18(25)7-4-15/h3-11H,12H2,1-2H3,(H,27,31)/b20-10+
• InChIKey: MPNFXEOZPFHYCR-KEBDBYFISA-N
• XLogP: 5.23
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.32
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126026777) is (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Br)cc1F.

What is the InChIKey of (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is MPNFXEOZPFHYCR-KEBDBYFISA-N. The full InChI is InChI=1S/C23H18BrF2N3O2/c1-13-9-16(14(2)29(13)21-8-5-17(24)11-19(21)26)10-20-22(30)28(23(31)27-20)12-15-3-6-18(25)7-4-15/h3-11H,12H2,1-2H3,(H,27,31)/b20-10+.

What are the key properties of (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 486.32 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126026777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).