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

C22H17ClF3N3O6 — CID 131709442

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709442) has the molecular formula C22H17ClF3N3O6 and a molecular weight of 511.84 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709442
• Molecular Formula: C22H17ClF3N3O6
• Molecular Weight: 511.84 g/mol
• Exact Mass: 511.08
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-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)c4Cl)C3=O)ccc21
• InChI: InChI=1S/C22H17ClF3N3O6/c1-2-27-15-7-6-12(8-16(15)35-21(27)34)28-10-13(19(31)32)18(30)29(20(28)33)9-11-4-3-5-14(17(11)23)22(24,25)26/h3-8,13H,2,9-10H2,1H3,(H,31,32)
• InChIKey: IIEOJIZQKSASFV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 113.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.84
LogP ≤ 5	3.96
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-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709442) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-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-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-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)c4Cl)C3=O)ccc21.

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

The InChIKey is IIEOJIZQKSASFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O6/c1-2-27-15-7-6-12(8-16(15)35-21(27)34)28-10-13(19(31)32)18(30)29(20(28)33)9-11-4-3-5-14(17(11)23)22(24,25)26/h3-8,13H,2,9-10H2,1H3,(H,31,32).

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 511.84 g/mol, XLogP of 3.96, 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-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).