1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C24H17ClF3N3O3 — CID 2919031

About 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2919031) has the molecular formula C24H17ClF3N3O3 and a molecular weight of 487.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 2919031
• Molecular Formula: C24H17ClF3N3O3
• Molecular Weight: 487.87 g/mol
• Exact Mass: 487.09
• IUPAC Name: 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H17ClF3N3O3/c1-13-10-15(14(2)30(13)20-9-4-3-8-19(20)24(26,27)28)11-18-21(32)29-23(34)31(22(18)33)17-7-5-6-16(25)12-17/h3-12H,1-2H3,(H,29,32,34)
• InChIKey: OWCRELCKFQEPAH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2919031) is 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is OWCRELCKFQEPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3/c1-13-10-15(14(2)30(13)20-9-4-3-8-19(20)24(26,27)28)11-18-21(32)29-23(34)31(22(18)33)17-7-5-6-16(25)12-17/h3-12H,1-2H3,(H,29,32,34).

What are the key properties of 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 487.87 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2919031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).