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

C24H23F3N4O5 — CID 131709391

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

1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709391) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709391
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: CCn1c(=O)n(C)c2ccc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C)C3=O)cc21
• InChI: InChI=1S/C24H23F3N4O5/c1-4-29-19-10-15(8-9-18(19)28(3)22(29)35)30-12-16(21(33)34)20(32)31(23(30)36)11-14-6-5-7-17(13(14)2)24(25,26)27/h5-10,16H,4,11-12H2,1-3H3,(H,33,34)
• InChIKey: JQHZPWQZPPXUDP-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	3.36
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-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709391) is 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CCn1c(=O)n(C)c2ccc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C)C3=O)cc21.

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

The InChIKey is JQHZPWQZPPXUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-4-29-19-10-15(8-9-18(19)28(3)22(29)35)30-12-16(21(33)34)20(32)31(23(30)36)11-14-6-5-7-17(13(14)2)24(25,26)27/h5-10,16H,4,11-12H2,1-3H3,(H,33,34).

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

1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 504.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).