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

C25H23F5N4O5 — CID 138752908

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

ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 138752908) has the molecular formula C25H23F5N4O5 and a molecular weight of 554.47 g/mol. Its IUPAC name is ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 138752908
• Molecular Formula: C25H23F5N4O5
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.16
• IUPAC Name: ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2cc(F)c(N3CCNC3=O)c(F)c2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C25H23F5N4O5/c1-3-39-22(36)16-12-33(15-9-18(26)20(19(27)10-15)32-8-7-31-23(32)37)24(38)34(21(16)35)11-14-5-4-6-17(13(14)2)25(28,29)30/h4-6,9-10,16H,3,7-8,11-12H2,1-2H3,(H,31,37)
• InChIKey: ZUZBYGIQPALXQC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.97
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 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 138752908) is ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-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-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2cc(F)c(N3CCNC3=O)c(F)c2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.

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

The InChIKey is ZUZBYGIQPALXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O5/c1-3-39-22(36)16-12-33(15-9-18(26)20(19(27)10-15)32-8-7-31-23(32)37)24(38)34(21(16)35)11-14-5-4-6-17(13(14)2)25(28,29)30/h4-6,9-10,16H,3,7-8,11-12H2,1-2H3,(H,31,37).

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

ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 554.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138752908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).