7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid

C21H13Cl2F4N3O4 — CID 87382292

About 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid

7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid (PubChem CID 87382292) has the molecular formula C21H13Cl2F4N3O4 and a molecular weight of 518.25 g/mol. Its IUPAC name is 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid
• PubChem CID: 87382292
• Molecular Formula: C21H13Cl2F4N3O4
• Molecular Weight: 518.25 g/mol
• Exact Mass: 517.02
• IUPAC Name: 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid
• SMILES: CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)O)n21
• InChI: InChI=1S/C21H13Cl2F4N3O4/c1-20(8-10-2-4-12(5-3-10)34-21(25,26)27)18(33)29(11-6-13(22)16(24)14(23)7-11)19-28-9-15(17(31)32)30(19)20/h2-7,9H,8H2,1H3,(H,31,32)
• InChIKey: DXJXNCGSSBKNJT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.25
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid?

The IUPAC name of 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid (CID 87382292) is 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid.

What is the SMILES notation for 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid?

The canonical SMILES for 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid is CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)O)n21.

What is the InChIKey of 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid?

The InChIKey is DXJXNCGSSBKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F4N3O4/c1-20(8-10-2-4-12(5-3-10)34-21(25,26)27)18(33)29(11-6-13(22)16(24)14(23)7-11)19-28-9-15(17(31)32)30(19)20/h2-7,9H,8H2,1H3,(H,31,32).

What are the key properties of 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid?

7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid has a molecular weight of 518.25 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxylic acid is sourced from PubChem (CID 87382292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).