2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate

C21H30F3N3O5S — CID 24586987

IUPAC2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c1
InChIInChI=1S/C21H30F3N3O5S/c1-5-27(6-2)33(30,31)17-11-14(3)15(4)18(12-17)25-19(28)16-7-9-26(10-8-16)20(29)32-13-21(22,23)24/h11-12,16H,5-10,13H2,1-4H3,(H,25,28)
InChIKeyDDRAAZNTPOVRRY-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.68
Rot. Bonds7

About 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 24586987) has the molecular formula C21H30F3N3O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID24586987
Molecular FormulaC21H30F3N3O5S
Molecular Weight493.55 g/mol
Exact Mass493.19
IUPAC Name2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c1
InChIInChI=1S/C21H30F3N3O5S/c1-5-27(6-2)33(30,31)17-11-14(3)15(4)18(12-17)25-19(28)16-7-9-26(10-8-16)20(29)32-13-21(22,23)24/h11-12,16H,5-10,13H2,1-4H3,(H,25,28)
InChIKeyDDRAAZNTPOVRRY-UHFFFAOYSA-N
XLogP3.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]piperidine-4-carboxamide
CID 119272853
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
ethyl 4-[[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate
CID 31504732
tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9257484
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
1-acetyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperidine-4-carboxamide
CID 17447576
3-amino-N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692536
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 43049414
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]pyrrolidine-3-carboxamide
CID 119692557
diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563536
1-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]piperidine-4-carboxamide
CID 166435529

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate (CID 24586987) is 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate is CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is DDRAAZNTPOVRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O5S/c1-5-27(6-2)33(30,31)17-11-14(3)15(4)18(12-17)25-19(28)16-7-9-26(10-8-16)20(29)32-13-21(22,23)24/h11-12,16H,5-10,13H2,1-4H3,(H,25,28).
What are the key properties of 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 493.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24586987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).