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

C27H28F3N3O6 — CID 138752989

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 138752989) has the molecular formula C27H28F3N3O6 and a molecular weight of 547.53 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate
• PubChem CID: 138752989
• Molecular Formula: C27H28F3N3O6
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.19
• IUPAC Name: ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc(CCN3CCOC3=O)cc2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C27H28F3N3O6/c1-3-38-24(35)21-16-32(20-9-7-18(8-10-20)11-12-31-13-14-39-26(31)37)25(36)33(23(21)34)15-19-5-4-6-22(17(19)2)27(28,29)30/h4-10,21H,3,11-16H2,1-2H3
• InChIKey: WNCJTRPUFUOKLI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	4.16
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 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate (CID 138752989) is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc(CCN3CCOC3=O)cc2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.

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

The InChIKey is WNCJTRPUFUOKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O6/c1-3-38-24(35)21-16-32(20-9-7-18(8-10-20)11-12-31-13-14-39-26(31)37)25(36)33(23(21)34)15-19-5-4-6-22(17(19)2)27(28,29)30/h4-10,21H,3,11-16H2,1-2H3.

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 547.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138752989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).