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

C25H25F3N4O5 — CID 138752896

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 138752896) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate
• PubChem CID: 138752896
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc(N3CCNC3=O)cc2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C25H25F3N4O5/c1-3-37-22(34)19-14-31(18-9-7-17(8-10-18)30-12-11-29-23(30)35)24(36)32(21(19)33)13-16-5-4-6-20(15(16)2)25(26,27)28/h4-10,19H,3,11-14H2,1-2H3,(H,29,35)
• InChIKey: HDKRHURDMYGCGX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	3.69
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 ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate (CID 138752896) is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)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-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc(N3CCNC3=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-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate?

The InChIKey is HDKRHURDMYGCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-3-37-22(34)19-14-31(18-9-7-17(8-10-18)30-12-11-29-23(30)35)24(36)32(21(19)33)13-16-5-4-6-20(15(16)2)25(26,27)28/h4-10,19H,3,11-14H2,1-2H3,(H,29,35).

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 518.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138752896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).