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

C26H26F3N3O6 — CID 138752986

About ethyl 1-[2-methyl-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-[2-methyl-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 138752986) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is ethyl 1-[2-methyl-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-[2-methyl-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: 138752986
• Molecular Formula: C26H26F3N3O6
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.18
• IUPAC Name: ethyl 1-[2-methyl-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)cc2C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C26H26F3N3O6/c1-4-37-23(34)19-14-31(21-9-8-18(12-15(21)2)30-10-11-38-25(30)36)24(35)32(22(19)33)13-17-6-5-7-20(16(17)3)26(27,28)29/h5-9,12,19H,4,10-11,13-14H2,1-3H3
• InChIKey: BAPPVTCWKZJUHQ-UHFFFAOYSA-N
• XLogP: 4.43
• 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	533.50
LogP ≤ 5	4.43
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-[2-methyl-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-[2-methyl-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 138752986) is ethyl 1-[2-methyl-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-[2-methyl-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-[2-methyl-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)cc2C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.

What is the InChIKey of ethyl 1-[2-methyl-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 BAPPVTCWKZJUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O6/c1-4-37-23(34)19-14-31(21-9-8-18(12-15(21)2)30-10-11-38-25(30)36)24(35)32(22(19)33)13-17-6-5-7-20(16(17)3)26(27,28)29/h5-9,12,19H,4,10-11,13-14H2,1-3H3.

What are the key properties of ethyl 1-[2-methyl-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-[2-methyl-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 533.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-methyl-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 138752986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).