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

C26H27F3N4O5 — CID 131709496

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

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709496) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709496
• Molecular Formula: C26H27F3N4O5
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.19
• IUPAC Name: ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C(C)c2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C26H27F3N4O5/c1-6-38-23(35)18-13-32(16-10-11-20-21(12-16)31(5)24(36)30(20)4)25(37)33(22(18)34)15(3)17-8-7-9-19(14(17)2)26(27,28)29/h7-12,15,18H,6,13H2,1-5H3
• InChIKey: GAJFUIAOEDEBQF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 93.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	3.91
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 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709496) is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C(C)c2cccc(C(F)(F)F)c2C)C1=O.

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

The InChIKey is GAJFUIAOEDEBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-6-38-23(35)18-13-32(16-10-11-20-21(12-16)31(5)24(36)30(20)4)25(37)33(22(18)34)15(3)17-8-7-9-19(14(17)2)26(27,28)29/h7-12,15,18H,6,13H2,1-5H3.

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

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 532.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).