3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C23H18F6N4O5 — CID 131709372

About 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709372) has the molecular formula C23H18F6N4O5 and a molecular weight of 544.41 g/mol. Its IUPAC name is 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709372
• Molecular Formula: C23H18F6N4O5
• Molecular Weight: 544.41 g/mol
• Exact Mass: 544.12
• IUPAC Name: 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cn1c(=O)n(C)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C23H18F6N4O5/c1-30-15-7-6-12(8-16(15)31(2)20(30)37)32-10-13(19(35)36)18(34)33(21(32)38)9-11-4-3-5-14(22(24,25)26)17(11)23(27,28)29/h3-8,13H,9-10H2,1-2H3,(H,35,36)
• InChIKey: WCQFWJXWXOGWAH-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709372) is 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cn1c(=O)n(C)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C(F)(F)F)C3=O)ccc21.

What is the InChIKey of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The InChIKey is WCQFWJXWXOGWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O5/c1-30-15-7-6-12(8-16(15)31(2)20(30)37)32-10-13(19(35)36)18(34)33(21(32)38)9-11-4-3-5-14(22(24,25)26)17(11)23(27,28)29/h3-8,13H,9-10H2,1-2H3,(H,35,36).

What are the key properties of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 544.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).