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

C25H22ClF3N4O6 — CID 131709398

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709398) has the molecular formula C25H22ClF3N4O6 and a molecular weight of 566.92 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709398
• Molecular Formula: C25H22ClF3N4O6
• Molecular Weight: 566.92 g/mol
• Exact Mass: 566.12
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cn1c(=O)n(CC2CCO2)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21
• InChI: InChI=1S/C25H22ClF3N4O6/c1-30-18-6-5-14(9-19(18)32(23(30)37)11-15-7-8-39-15)31-12-16(22(35)36)21(34)33(24(31)38)10-13-3-2-4-17(20(13)26)25(27,28)29/h2-6,9,15-16H,7-8,10-12H2,1H3,(H,35,36)
• InChIKey: JTQLKAMBCDQQHL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 114.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.92
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709398) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cn1c(=O)n(CC2CCO2)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21.

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

The InChIKey is JTQLKAMBCDQQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O6/c1-30-18-6-5-14(9-19(18)32(23(30)37)11-15-7-8-39-15)31-12-16(22(35)36)21(34)33(24(31)38)10-13-3-2-4-17(20(13)26)25(27,28)29/h2-6,9,15-16H,7-8,10-12H2,1H3,(H,35,36).

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 566.92 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).