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

C22H17ClF3N3O6 — CID 131709499

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

3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709499) has the molecular formula C22H17ClF3N3O6 and a molecular weight of 511.84 g/mol. Its IUPAC name is 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709499
• Molecular Formula: C22H17ClF3N3O6
• Molecular Weight: 511.84 g/mol
• Exact Mass: 511.08
• IUPAC Name: 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: CC(c1cccc(C(F)(F)F)c1Cl)N1C(=O)C(C(=O)O)CN(c2ccc3c(c2)oc(=O)n3C)C1=O
• InChI: InChI=1S/C22H17ClF3N3O6/c1-10(12-4-3-5-14(17(12)23)22(24,25)26)29-18(30)13(19(31)32)9-28(20(29)33)11-6-7-15-16(8-11)35-21(34)27(15)2/h3-8,10,13H,9H2,1-2H3,(H,31,32)
• InChIKey: DTVJBBSHXYDUFO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 113.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.84
LogP ≤ 5	4.03
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-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709499) is 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-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-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CC(c1cccc(C(F)(F)F)c1Cl)N1C(=O)C(C(=O)O)CN(c2ccc3c(c2)oc(=O)n3C)C1=O.

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

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

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

3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-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 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).