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

C23H19ClF3N3O6 — CID 138753001

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 138753001) has the molecular formula C23H19ClF3N3O6 and a molecular weight of 525.87 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 138753001
• Molecular Formula: C23H19ClF3N3O6
• Molecular Weight: 525.87 g/mol
• Exact Mass: 525.09
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1cc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3Cl)C2=O)ccc1N1CCOC1=O
• InChI: InChI=1S/C23H19ClF3N3O6/c1-12-9-14(5-6-17(12)28-7-8-36-22(28)35)29-11-15(20(32)33)19(31)30(21(29)34)10-13-3-2-4-16(18(13)24)23(25,26)27/h2-6,9,15H,7-8,10-11H2,1H3,(H,32,33)
• InChIKey: JGJXQARFHMONMV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 138753001) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-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-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1cc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3Cl)C2=O)ccc1N1CCOC1=O.

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

The InChIKey is JGJXQARFHMONMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O6/c1-12-9-14(5-6-17(12)28-7-8-36-22(28)35)29-11-15(20(32)33)19(31)30(21(29)34)10-13-3-2-4-16(18(13)24)23(25,26)27/h2-6,9,15H,7-8,10-11H2,1H3,(H,32,33).

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 525.87 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138753001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).