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

C24H23F3N4O5 — CID 131709305

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

ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709305) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709305
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)[nH]c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C24H23F3N4O5/c1-4-36-21(33)16-12-30(15-8-9-19-18(10-15)28-22(34)29(19)3)23(35)31(20(16)32)11-14-6-5-7-17(13(14)2)24(25,26)27/h5-10,16H,4,11-12H2,1-3H3,(H,28,34)
• InChIKey: KNDAYSSIVIYFKJ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 104.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709305) is ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

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

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

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

The InChIKey is KNDAYSSIVIYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-4-36-21(33)16-12-30(15-8-9-19-18(10-15)28-22(34)29(19)3)23(35)31(20(16)32)11-14-6-5-7-17(13(14)2)24(25,26)27/h5-10,16H,4,11-12H2,1-3H3,(H,28,34).

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

ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 504.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).