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

C23H20ClF3N4O5 — CID 131709307

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709307) has the molecular formula C23H20ClF3N4O5 and a molecular weight of 524.88 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709307
• Molecular Formula: C23H20ClF3N4O5
• Molecular Weight: 524.88 g/mol
• Exact Mass: 524.11
• IUPAC Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-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)c2Cl)C1=O
• InChI: InChI=1S/C23H20ClF3N4O5/c1-3-36-20(33)14-11-30(13-7-8-17-16(9-13)28-21(34)29(17)2)22(35)31(19(14)32)10-12-5-4-6-15(18(12)24)23(25,26)27/h4-9,14H,3,10-11H2,1-2H3,(H,28,34)
• InChIKey: DTKFAMHYFCDIAF-UHFFFAOYSA-N
• XLogP: 3.69
• 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	524.88
LogP ≤ 5	3.69
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 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709307) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-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-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-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)c2Cl)C1=O.

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

The InChIKey is DTKFAMHYFCDIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5/c1-3-36-20(33)14-11-30(13-7-8-17-16(9-13)28-21(34)29(17)2)22(35)31(19(14)32)10-12-5-4-6-15(18(12)24)23(25,26)27/h4-9,14H,3,10-11H2,1-2H3,(H,28,34).

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 524.88 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).