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

C23H20ClF3N4O5 — CID 131709390

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709390) has the molecular formula C23H20ClF3N4O5 and a molecular weight of 524.88 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-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-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709390
• Molecular Formula: C23H20ClF3N4O5
• Molecular Weight: 524.88 g/mol
• Exact Mass: 524.11
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-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)c4Cl)C3=O)cc21
• InChI: InChI=1S/C23H20ClF3N4O5/c1-3-29-17-9-13(7-8-16(17)28(2)21(29)35)30-11-14(20(33)34)19(32)31(22(30)36)10-12-5-4-6-15(18(12)24)23(25,26)27/h4-9,14H,3,10-11H2,1-2H3,(H,33,34)
• InChIKey: DUDXEFKIRJPQAY-UHFFFAOYSA-N
• XLogP: 3.70
• 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	524.88
LogP ≤ 5	3.70
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-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-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-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709390) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-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-(3-ethyl-1-methyl-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-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-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)c4Cl)C3=O)cc21.

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

The InChIKey is DUDXEFKIRJPQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5/c1-3-29-17-9-13(7-8-16(17)28(2)21(29)35)30-11-14(20(33)34)19(32)31(22(30)36)10-12-5-4-6-15(18(12)24)23(25,26)27/h4-9,14H,3,10-11H2,1-2H3,(H,33,34).

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 524.88 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).