ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

C25H26F3N3O6 — CID 138752992

About ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 138752992) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 138752992
• Molecular Formula: C25H26F3N3O6
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.18
• IUPAC Name: ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc(N(C)C(=O)OC)cc2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C25H26F3N3O6/c1-5-37-22(33)19-14-30(18-11-9-17(10-12-18)29(3)24(35)36-4)23(34)31(21(19)32)13-16-7-6-8-20(15(16)2)25(26,27)28/h6-12,19H,5,13-14H2,1-4H3
• InChIKey: UHUKIYVTLSXJOD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	4.36
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-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 138752992) is ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

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

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

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

The InChIKey is UHUKIYVTLSXJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O6/c1-5-37-22(33)19-14-30(18-11-9-17(10-12-18)29(3)24(35)36-4)23(34)31(21(19)32)13-16-7-6-8-20(15(16)2)25(26,27)28/h6-12,19H,5,13-14H2,1-4H3.

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

ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 521.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138752992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).