1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

C21H29F3N2O3S — CID 78844325

IUPAC1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NC2CCCC(C(F)(F)F)C2)(c2ccccc2)CC1
InChIInChI=1S/C21H29F3N2O3S/c1-2-30(28,29)26-13-11-20(12-14-26,16-7-4-3-5-8-16)19(27)25-18-10-6-9-17(15-18)21(22,23)24/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,25,27)
InChIKeyKOKLJDGCQXEGNJ-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.61
Rot. Bonds5

About 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (PubChem CID 78844325) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
PubChem CID78844325
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Name1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NC2CCCC(C(F)(F)F)C2)(c2ccccc2)CC1
InChIInChI=1S/C21H29F3N2O3S/c1-2-30(28,29)26-13-11-20(12-14-26,16-7-4-3-5-8-16)19(27)25-18-10-6-9-17(15-18)21(22,23)24/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,25,27)
InChIKeyKOKLJDGCQXEGNJ-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US9751873, Example 115
CID 118223101
1-(ethylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 3243452
N-[2-(4-methylphenyl)ethyl]-1-(propylsulfonyl)piperidine-4-carboxamide
CID 3244498
N-cyclopentyl-4-phenyl-1-(phenylsulfonyl)-4-piperidinecarboxamide
CID 2221770
1-(ethylsulfonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 3239183
N-(1-Methanesulfonyl-piperidin-4-yl)-2-phenyl-acetamide
CID 654591
2-phenyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
CID 2818020
N-(2-phenylethyl)-1-(propylsulfonyl)piperidine-4-carboxamide
CID 3245166
1-(benzylsulfonyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 16016487
2-{[(p-Fluorophenyl)methyl]carbonylamino}ethyl(oxo)-4-phenethyl-1-piperazinyl-lambda-sulfaniumolate
CID 16881293
1-ethylsulfonyl-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 31363858
N-(1-ethylsulfonylpiperidin-4-yl)-2-(2-fluorophenyl)acetamide
CID 38174080

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (CID 78844325) is 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NC2CCCC(C(F)(F)F)C2)(c2ccccc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The InChIKey is KOKLJDGCQXEGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c1-2-30(28,29)26-13-11-20(12-14-26,16-7-4-3-5-8-16)19(27)25-18-10-6-9-17(15-18)21(22,23)24/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,25,27).
What are the key properties of 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-phenyl-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 78844325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).