N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

C21H22ClF3N2O4S — CID 31810653

IUPACN-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C21H22ClF3N2O4S/c22-17-6-4-15(5-7-17)8-11-26-20(28)16-9-12-27(13-10-16)32(29,30)19-3-1-2-18(14-19)31-21(23,24)25/h1-7,14,16H,8-13H2,(H,26,28)
InChIKeyRISNZTVMJUJTSX-UHFFFAOYSA-N
MW490.93 g/mol
LogP4.00
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 31810653) has the molecular formula C21H22ClF3N2O4S and a molecular weight of 490.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID31810653
Molecular FormulaC21H22ClF3N2O4S
Molecular Weight490.93 g/mol
Exact Mass490.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C21H22ClF3N2O4S/c22-17-6-4-15(5-7-17)8-11-26-20(28)16-9-12-27(13-10-16)32(29,30)19-3-1-2-18(14-19)31-21(23,24)25/h1-7,14,16H,8-13H2,(H,26,28)
InChIKeyRISNZTVMJUJTSX-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
CID 119971426
N-(oxolan-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46642629
N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55372701
N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55582473
N-(1-propylpiperidin-4-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55543864
N-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25332101
N-[2-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 4072850
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25497341
1-(3-acetylphenyl)sulfonyl-N-[2-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 39730733
N-[2-(4-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2078307
N-[2-(4-chlorophenyl)ethyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344066
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32896788

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (CID 31810653) is N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is RISNZTVMJUJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4S/c22-17-6-4-15(5-7-17)8-11-26-20(28)16-9-12-27(13-10-16)32(29,30)19-3-1-2-18(14-19)31-21(23,24)25/h1-7,14,16H,8-13H2,(H,26,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 490.93 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 31810653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).