2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

C24H20ClFN4O3 — CID 126225153

About 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126225153) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126225153
• Molecular Formula: C24H20ClFN4O3
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccccc1Cl
• InChI: InChI=1S/C24H20ClFN4O3/c1-14-11-16(15(2)30(14)21-10-6-3-7-17(21)25)12-20-23(32)29(24(33)28-20)13-22(31)27-19-9-5-4-8-18(19)26/h3-12H,13H2,1-2H3,(H,27,31)(H,28,33)/b20-12+
• InChIKey: YXZJDUPVEBRBGU-UDWIEESQSA-N
• XLogP: 4.42
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126225153) is 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccccc1Cl.

What is the InChIKey of 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The InChIKey is YXZJDUPVEBRBGU-UDWIEESQSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-14-11-16(15(2)30(14)21-10-6-3-7-17(21)25)12-20-23(32)29(24(33)28-20)13-22(31)27-19-9-5-4-8-18(19)26/h3-12H,13H2,1-2H3,(H,27,31)(H,28,33)/b20-12+.

What are the key properties of 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 466.90 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126225153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).