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

C25H23ClF3N3O6 — CID 138752982

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

ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 138752982) has the molecular formula C25H23ClF3N3O6 and a molecular weight of 553.92 g/mol. Its IUPAC name is ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 138752982
• Molecular Formula: C25H23ClF3N3O6
• Molecular Weight: 553.92 g/mol
• Exact Mass: 553.12
• IUPAC Name: ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc(N3CCOC3=O)c(Cl)c2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C25H23ClF3N3O6/c1-3-37-22(34)17-13-31(16-7-8-20(19(26)11-16)30-9-10-38-24(30)36)23(35)32(21(17)33)12-15-5-4-6-18(14(15)2)25(27,28)29/h4-8,11,17H,3,9-10,12-13H2,1-2H3
• InChIKey: KHUZOGAOMNCHTG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.92
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
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 ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 138752982) is ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc(N3CCOC3=O)c(Cl)c2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.

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

The InChIKey is KHUZOGAOMNCHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O6/c1-3-37-22(34)17-13-31(16-7-8-20(19(26)11-16)30-9-10-38-24(30)36)23(35)32(21(17)33)12-15-5-4-6-18(14(15)2)25(27,28)29/h4-8,11,17H,3,9-10,12-13H2,1-2H3.

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

ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 553.92 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138752982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).