2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate

C16H19F3N2O5S — CID 46680590

IUPAC2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O5S/c1-27(24,25)13-4-2-12(3-5-13)20-14(22)11-6-8-21(9-7-11)15(23)26-10-16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,22)
InChIKeyUQWAZLPVUOKLTE-UHFFFAOYSA-N
MW408.40 g/mol
LogP2.44
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 46680590) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID46680590
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O5S/c1-27(24,25)13-4-2-12(3-5-13)20-14(22)11-6-8-21(9-7-11)15(23)26-10-16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,22)
InChIKeyUQWAZLPVUOKLTE-UHFFFAOYSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563536
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate
CID 24586987
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate
CID 46680566
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 18132716
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
ethyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 26288905
2,2,2-trifluoroethyl 4-(1,3-benzothiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 17491150

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate (CID 46680590) is 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is UQWAZLPVUOKLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c1-27(24,25)13-4-2-12(3-5-13)20-14(22)11-6-8-21(9-7-11)15(23)26-10-16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,22).
What are the key properties of 2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 408.40 g/mol, XLogP of 2.44, 4 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-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46680590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).