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

C21H15ClF3N3O6 — CID 131709437

About 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-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-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709437) has the molecular formula C21H15ClF3N3O6 and a molecular weight of 497.81 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-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-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709437
• Molecular Formula: C21H15ClF3N3O6
• Molecular Weight: 497.81 g/mol
• Exact Mass: 497.06
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cn1c(=O)oc2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21
• InChI: InChI=1S/C21H15ClF3N3O6/c1-26-14-6-5-11(7-15(14)34-20(26)33)27-9-12(18(30)31)17(29)28(19(27)32)8-10-3-2-4-13(16(10)22)21(23,24)25/h2-7,12H,8-9H2,1H3,(H,30,31)
• InChIKey: AAGXMPSJDQDRLT-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 113.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.81
LogP ≤ 5	3.47
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-methyl-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-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709437) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-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-methyl-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-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cn1c(=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-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The InChIKey is AAGXMPSJDQDRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O6/c1-26-14-6-5-11(7-15(14)34-20(26)33)27-9-12(18(30)31)17(29)28(19(27)32)8-10-3-2-4-13(16(10)22)21(23,24)25/h2-7,12H,8-9H2,1H3,(H,30,31).

What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-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-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 497.81 g/mol, XLogP of 3.47, 4 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-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).