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

C26H24F6N4O5 — CID 131709313

IUPACethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C26H24F6N4O5/c1-4-41-22(38)17-12-34(16-8-9-19-20(10-16)36(13-25(27,28)29)23(39)33(19)3)24(40)35(21(17)37)11-15-6-5-7-18(14(15)2)26(30,31)32/h5-10,17H,4,11-13H2,1-3H3
InChIKeyDFSQGSDOCRQPCX-UHFFFAOYSA-N
MW586.49 g/mol
LogP4.38
Rot. Bonds6

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

ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709313) has the molecular formula C26H24F6N4O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
PubChem CID131709313
Molecular FormulaC26H24F6N4O5
Molecular Weight586.49 g/mol
Exact Mass586.17
IUPAC Nameethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C26H24F6N4O5/c1-4-41-22(38)17-12-34(16-8-9-19-20(10-16)36(13-25(27,28)29)23(39)33(19)3)24(40)35(21(17)37)11-15-6-5-7-18(14(15)2)26(30,31)32/h5-10,17H,4,11-13H2,1-3H3
InChIKeyDFSQGSDOCRQPCX-UHFFFAOYSA-N
XLogP4.38
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)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-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709313) is ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)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-3-(2,2,2-trifluoroethyl)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-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(CC(F)(F)F)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-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is DFSQGSDOCRQPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N4O5/c1-4-41-22(38)17-12-34(16-8-9-19-20(10-16)36(13-25(27,28)29)23(39)33(19)3)24(40)35(21(17)37)11-15-6-5-7-18(14(15)2)26(30,31)32/h5-10,17H,4,11-13H2,1-3H3.
What are the key properties of ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 586.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).