diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate

C21H25F3N2O7 — CID 46563536

IUPACdiethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc(C(=O)OCC)c1
InChIInChI=1S/C21H25F3N2O7/c1-3-31-18(28)14-9-15(19(29)32-4-2)11-16(10-14)25-17(27)13-5-7-26(8-6-13)20(30)33-12-21(22,23)24/h9-11,13H,3-8,12H2,1-2H3,(H,25,27)
InChIKeyRFLABHRGAJVJTR-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.39
Rot. Bonds7

About diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 46563536) has the molecular formula C21H25F3N2O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID46563536
Molecular FormulaC21H25F3N2O7
Molecular Weight474.43 g/mol
Exact Mass474.16
IUPAC Namediethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc(C(=O)OCC)c1
InChIInChI=1S/C21H25F3N2O7/c1-3-31-18(28)14-9-15(19(29)32-4-2)11-16(10-14)25-17(27)13-5-7-26(8-6-13)20(30)33-12-21(22,23)24/h9-11,13H,3-8,12H2,1-2H3,(H,25,27)
InChIKeyRFLABHRGAJVJTR-UHFFFAOYSA-N
XLogP3.39
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
diethyl 5-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563548
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
dimethyl 5-[[1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 26015500
2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 30095306
2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate
CID 24586987
2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate
CID 46680566
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate (CID 46563536) is diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is RFLABHRGAJVJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O7/c1-3-31-18(28)14-9-15(19(29)32-4-2)11-16(10-14)25-17(27)13-5-7-26(8-6-13)20(30)33-12-21(22,23)24/h9-11,13H,3-8,12H2,1-2H3,(H,25,27).
What are the key properties of diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 474.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46563536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).