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

C21H27F3N2O3S — CID 25162779

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H27F3N2O3S/c22-21(23,24)18-7-4-8-19(15-18)30(28,29)26-13-10-17(11-14-26)20(27)25-12-9-16-5-2-1-3-6-16/h4-5,7-8,15,17H,1-3,6,9-14H2,(H,25,27)
InChIKeyDJIYREXLAKZMJH-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.11
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 25162779) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID25162779
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H27F3N2O3S/c22-21(23,24)18-7-4-8-19(15-18)30(28,29)26-13-10-17(11-14-26)20(27)25-12-9-16-5-2-1-3-6-16/h4-5,7-8,15,17H,1-3,6,9-14H2,(H,25,27)
InChIKeyDJIYREXLAKZMJH-UHFFFAOYSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 2450240
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
2-Propyl-pentanoic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
CID 11099458
2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 889524
1-Benzenesulfonyl-piperidine-4-carboxylic acid 2-fluoro-benzylamide
CID 2444257
4-[(4-Fluorobenzenesulfonamido)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 5323476
N-cyclohexyl-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 17486918
N-(cyclohexylmethyl)-1-(2,4-dimethylbenzenesulfonyl)piperidine-4-carboxamide
CID 24241093
4-(3,5-Bis-trifluoromethyl-benzenesulfonylaminocarbonyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 44389185
2,2-Dimethyl-N-[1-(3-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 646229
N-[1-(3-Fluoro-benzenesulfonyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 646527
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 25162779) is N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is DJIYREXLAKZMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3S/c22-21(23,24)18-7-4-8-19(15-18)30(28,29)26-13-10-17(11-14-26)20(27)25-12-9-16-5-2-1-3-6-16/h4-5,7-8,15,17H,1-3,6,9-14H2,(H,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25162779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).