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

C25H24ClF3N4O4 — CID 131709347

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate (PubChem CID 131709347) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate
• PubChem CID: 131709347
• Molecular Formula: C25H24ClF3N4O4
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.14
• IUPAC Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)ncn3C(C)C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O
• InChI: InChI=1S/C25H24ClF3N4O4/c1-4-37-23(35)17-12-31(16-8-9-20-19(10-16)30-13-33(20)14(2)3)24(36)32(22(17)34)11-15-6-5-7-18(21(15)26)25(27,28)29/h5-10,13-14,17H,4,11-12H2,1-3H3
• InChIKey: ODWAMWYQKWBIFL-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
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]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate (CID 131709347) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)ncn3C(C)C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O.

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

The InChIKey is ODWAMWYQKWBIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c1-4-37-23(35)17-12-31(16-8-9-20-19(10-16)30-13-33(20)14(2)3)24(36)32(22(17)34)11-15-6-5-7-18(21(15)26)25(27,28)29/h5-10,13-14,17H,4,11-12H2,1-3H3.

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate has a molecular weight of 536.94 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 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]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).