1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C23H20F3N3O6 — CID 131709441

About 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709441) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709441
• Molecular Formula: C23H20F3N3O6
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.13
• IUPAC Name: 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: CCn1c(=O)oc2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C)C3=O)ccc21
• InChI: InChI=1S/C23H20F3N3O6/c1-3-27-17-8-7-14(9-18(17)35-22(27)34)28-11-15(20(31)32)19(30)29(21(28)33)10-13-5-4-6-16(12(13)2)23(24,25)26/h4-9,15H,3,10-11H2,1-2H3,(H,31,32)
• InChIKey: CJISYIIEVHGORE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 113.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	3.61
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-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709441) is 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-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-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CCn1c(=O)oc2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4C)C3=O)ccc21.

What is the InChIKey of 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The InChIKey is CJISYIIEVHGORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c1-3-27-17-8-7-14(9-18(17)35-22(27)34)28-11-15(20(31)32)19(30)29(21(28)33)10-13-5-4-6-16(12(13)2)23(24,25)26/h4-9,15H,3,10-11H2,1-2H3,(H,31,32).

What are the key properties of 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 491.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).