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

C26H26ClF3N4O5 — CID 131709310

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709310) has the molecular formula C26H26ClF3N4O5 and a molecular weight of 566.96 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709310
• Molecular Formula: C26H26ClF3N4O5
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.15
• IUPAC Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)n(CC)c(=O)n3CC)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O
• InChI: InChI=1S/C26H26ClF3N4O5/c1-4-31-19-11-10-16(12-20(19)32(5-2)24(31)37)33-14-17(23(36)39-6-3)22(35)34(25(33)38)13-15-8-7-9-18(21(15)27)26(28,29)30/h7-12,17H,4-6,13-14H2,1-3H3
• InChIKey: JKXQSLOTNJRTBX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 93.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	4.66
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-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709310) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(CC)c(=O)n3CC)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O.

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

The InChIKey is JKXQSLOTNJRTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5/c1-4-31-19-11-10-16(12-20(19)32(5-2)24(31)37)33-14-17(23(36)39-6-3)22(35)34(25(33)38)13-15-8-7-9-18(21(15)27)26(28,29)30/h7-12,17H,4-6,13-14H2,1-3H3.

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 566.96 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).