3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C23H17ClF6N4O5 — CID 131709392

About 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709392) has the molecular formula C23H17ClF6N4O5 and a molecular weight of 578.85 g/mol. Its IUPAC name is 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709392
• Molecular Formula: C23H17ClF6N4O5
• Molecular Weight: 578.85 g/mol
• Exact Mass: 578.08
• IUPAC Name: 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cn1c(=O)n(CC(F)(F)F)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(Cl)c4C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C23H17ClF6N4O5/c1-31-15-6-5-12(7-16(15)34(20(31)38)10-22(25,26)27)32-9-13(19(36)37)18(35)33(21(32)39)8-11-3-2-4-14(24)17(11)23(28,29)30/h2-7,13H,8-10H2,1H3,(H,36,37)
• InChIKey: NDMLEDDJQRUGSH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.85
LogP ≤ 5	4.24
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-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709392) is 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

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

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

The InChIKey is NDMLEDDJQRUGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N4O5/c1-31-15-6-5-12(7-16(15)34(20(31)38)10-22(25,26)27)32-9-13(19(36)37)18(35)33(21(32)39)8-11-3-2-4-14(24)17(11)23(28,29)30/h2-7,13H,8-10H2,1H3,(H,36,37).

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

3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 578.85 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).