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

C24H22F4N4O5 — CID 131709388

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

1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709388) has the molecular formula C24H22F4N4O5 and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709388
• Molecular Formula: C24H22F4N4O5
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: CCn1c(=O)n(CC)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(F)c4C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C24H22F4N4O5/c1-3-29-17-9-8-14(10-18(17)30(4-2)22(29)36)31-12-15(21(34)35)20(33)32(23(31)37)11-13-6-5-7-16(25)19(13)24(26,27)28/h5-10,15H,3-4,11-12H2,1-2H3,(H,34,35)
• InChIKey: DSRIRIJDCFWBGM-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	3.67
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 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709388) is 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CCn1c(=O)n(CC)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(F)c4C(F)(F)F)C3=O)ccc21.

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

The InChIKey is DSRIRIJDCFWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O5/c1-3-29-17-9-8-14(10-18(17)30(4-2)22(29)36)31-12-15(21(34)35)20(33)32(23(31)37)11-13-6-5-7-16(25)19(13)24(26,27)28/h5-10,15H,3-4,11-12H2,1-2H3,(H,34,35).

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

1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 522.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).