N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C21H22ClF3N2O4S — CID 55372701

IUPACN-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22ClF3N2O4S/c22-17-4-6-18(7-5-17)31-13-10-26-20(28)15-8-11-27(12-9-15)32(29,30)19-3-1-2-16(14-19)21(23,24)25/h1-7,14-15H,8-13H2,(H,26,28)
InChIKeyURMVOPRXPRBOKX-UHFFFAOYSA-N
MW490.93 g/mol
LogP3.95
Rot. Bonds7

About N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 55372701) has the molecular formula C21H22ClF3N2O4S and a molecular weight of 490.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID55372701
Molecular FormulaC21H22ClF3N2O4S
Molecular Weight490.93 g/mol
Exact Mass490.09
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22ClF3N2O4S/c22-17-4-6-18(7-5-17)31-13-10-26-20(28)15-8-11-27(12-9-15)32(29,30)19-3-1-2-16(14-19)21(23,24)25/h1-7,14-15H,8-13H2,(H,26,28)
InChIKeyURMVOPRXPRBOKX-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
CID 55803251
N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
N-(2,5-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26086131
N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31810653
1-(2,5-dichlorophenyl)sulfonyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 26903277
1-(benzenesulfonyl)-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17478459
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55820146
N-pentan-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 9113986
1-(4-chlorophenyl)sulfonyl-N-[3-(2-fluorophenoxy)propyl]piperidine-4-carboxamide
CID 17479995
N-[(2-ethoxy-4-pyridinyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55707554
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
N-(3-butoxypropyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 27682716

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 55372701) is N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is URMVOPRXPRBOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4S/c22-17-4-6-18(7-5-17)31-13-10-26-20(28)15-8-11-27(12-9-15)32(29,30)19-3-1-2-16(14-19)21(23,24)25/h1-7,14-15H,8-13H2,(H,26,28).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 490.93 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55372701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).