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

C24H22F3N3O6 — CID 138753000

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

1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 138753000) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 138753000
• Molecular Formula: C24H22F3N3O6
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1cc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)ccc1N1CCOC1=O
• InChI: InChI=1S/C24H22F3N3O6/c1-13-10-16(6-7-19(13)28-8-9-36-23(28)35)29-12-17(21(32)33)20(31)30(22(29)34)11-15-4-3-5-18(14(15)2)24(25,26)27/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,32,33)
• InChIKey: ITYGVHXVTLKXHO-UHFFFAOYSA-N
• XLogP: 3.95
• 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	505.45
LogP ≤ 5	3.95
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 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 138753000) is 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1cc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)ccc1N1CCOC1=O.

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

The InChIKey is ITYGVHXVTLKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c1-13-10-16(6-7-19(13)28-8-9-36-23(28)35)29-12-17(21(32)33)20(31)30(22(29)34)11-15-4-3-5-18(14(15)2)24(25,26)27/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,32,33).

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

1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 505.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138753000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).