N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C22H21F3N2O3S — CID 17459265

IUPACN-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCC#Cc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N2O3S/c23-22(24,25)19-10-4-5-11-20(19)31(29,30)27-15-12-18(13-16-27)21(28)26-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,12-16H2,(H,26,28)
InChIKeyNOZJYEIHVIIXLB-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.27
Rot. Bonds4

About N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 17459265) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID17459265
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC NameN-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCC#Cc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N2O3S/c23-22(24,25)19-10-4-5-11-20(19)31(29,30)27-15-12-18(13-16-27)21(28)26-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,12-16H2,(H,26,28)
InChIKeyNOZJYEIHVIIXLB-UHFFFAOYSA-N
XLogP3.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55806126
N-[(2-methylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27839070
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
N-(2-methyl-2-morpholin-4-ylpropyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24638481
N-[3-(N-ethylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55397868
N-(2,6-diethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26880378
N-(2-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26208452
(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
CID 41187493
N-(2-hydroxyphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46665454
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24573050
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
N-[[3-(ethylcarbamoyl)phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55724009

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 17459265) is N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCC#Cc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is NOZJYEIHVIIXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c23-22(24,25)19-10-4-5-11-20(19)31(29,30)27-15-12-18(13-16-27)21(28)26-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,12-16H2,(H,26,28).
What are the key properties of N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17459265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).