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

C22H17F4N3O6 — CID 138752933

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

3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid (PubChem CID 138752933) has the molecular formula C22H17F4N3O6 and a molecular weight of 495.39 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 138752933
• Molecular Formula: C22H17F4N3O6
• Molecular Weight: 495.39 g/mol
• Exact Mass: 495.11
• IUPAC Name: 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• SMILES: O=C(O)C1CN(c2ccc(N3CCOC3=O)cc2)C(=O)N(Cc2cccc(F)c2C(F)(F)F)C1=O
• InChI: InChI=1S/C22H17F4N3O6/c23-16-3-1-2-12(17(16)22(24,25)26)10-29-18(30)15(19(31)32)11-28(20(29)33)14-6-4-13(5-7-14)27-8-9-35-21(27)34/h1-7,15H,8-11H2,(H,31,32)
• InChIKey: MDZWPCBXGVMYIV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.39
LogP ≤ 5	3.47
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-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid (CID 138752933) is 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid is O=C(O)C1CN(c2ccc(N3CCOC3=O)cc2)C(=O)N(Cc2cccc(F)c2C(F)(F)F)C1=O.

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

The InChIKey is MDZWPCBXGVMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O6/c23-16-3-1-2-12(17(16)22(24,25)26)10-29-18(30)15(19(31)32)11-28(20(29)33)14-6-4-13(5-7-14)27-8-9-35-21(27)34/h1-7,15H,8-11H2,(H,31,32).

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

3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 495.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).