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

C25H24ClF3N4O5 — CID 131709308

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

ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709308) has the molecular formula C25H24ClF3N4O5 and a molecular weight of 552.94 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709308
• Molecular Formula: C25H24ClF3N4O5
• Molecular Weight: 552.94 g/mol
• Exact Mass: 552.14
• IUPAC Name: ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)n(CC)c(=O)n3C)C(=O)N(Cc2cccc(Cl)c2C(F)(F)F)C1=O
• InChI: InChI=1S/C25H24ClF3N4O5/c1-4-31-19-11-15(9-10-18(19)30(3)23(31)36)32-13-16(22(35)38-5-2)21(34)33(24(32)37)12-14-7-6-8-17(26)20(14)25(27,28)29/h6-11,16H,4-5,12-13H2,1-3H3
• InChIKey: RMTGPDAZCDUCII-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 93.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709308) is ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(CC)c(=O)n3C)C(=O)N(Cc2cccc(Cl)c2C(F)(F)F)C1=O.

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

The InChIKey is RMTGPDAZCDUCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5/c1-4-31-19-11-15(9-10-18(19)30(3)23(31)36)32-13-16(22(35)38-5-2)21(34)33(24(32)37)12-14-7-6-8-17(26)20(14)25(27,28)29/h6-11,16H,4-5,12-13H2,1-3H3.

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

ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 552.94 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).