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

C24H22ClF3N4O5 — CID 131709385

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709385) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-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-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709385
• Molecular Formula: C24H22ClF3N4O5
• Molecular Weight: 538.91 g/mol
• Exact Mass: 538.12
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: CCn1c(=O)n(CC)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21
• InChI: InChI=1S/C24H22ClF3N4O5/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(19(13)25)24(26,27)28/h5-10,15H,3-4,11-12H2,1-2H3,(H,34,35)
• InChIKey: IVPLWVHDNKFARS-UHFFFAOYSA-N
• XLogP: 4.18
• 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	538.91
LogP ≤ 5	4.18
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-(1,3-diethyl-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-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709385) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-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-(1,3-diethyl-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-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CCn1c(=O)n(CC)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-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The InChIKey is IVPLWVHDNKFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/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(19(13)25)24(26,27)28/h5-10,15H,3-4,11-12H2,1-2H3,(H,34,35).

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 538.91 g/mol, XLogP of 4.18, 6 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-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).