1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

C21H22F4N2O3S — CID 17440165

IUPAC1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O3S/c1-14(15-4-2-6-17(12-15)21(23,24)25)26-20(28)16-5-3-11-27(13-16)31(29,30)19-9-7-18(22)8-10-19/h2,4,6-10,12,14,16H,3,5,11,13H2,1H3,(H,26,28)
InChIKeyYORHLOYEEJKDBJ-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.12
Rot. Bonds5

About 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (PubChem CID 17440165) has the molecular formula C21H22F4N2O3S and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
PubChem CID17440165
Molecular FormulaC21H22F4N2O3S
Molecular Weight458.48 g/mol
Exact Mass458.13
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O3S/c1-14(15-4-2-6-17(12-15)21(23,24)25)26-20(28)16-5-3-11-27(13-16)31(29,30)19-9-7-18(22)8-10-19/h2,4,6-10,12,14,16H,3,5,11,13H2,1H3,(H,26,28)
InChIKeyYORHLOYEEJKDBJ-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 40790617
1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26707853
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056
[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 166181785
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
1-(3-acetylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 112764001
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 25317918

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (CID 17440165) is 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is CC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The InChIKey is YORHLOYEEJKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O3S/c1-14(15-4-2-6-17(12-15)21(23,24)25)26-20(28)16-5-3-11-27(13-16)31(29,30)19-9-7-18(22)8-10-19/h2,4,6-10,12,14,16H,3,5,11,13H2,1H3,(H,26,28).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 17440165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).