N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide

C26H29F3N4O3S — CID 71737687

IUPACN-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H29F3N4O3S/c1-3-32(19(2)23-7-4-5-8-24(23)26(27,28)29)25(34)20-13-17-31(18-14-20)37(35,36)22-11-9-21(10-12-22)33-16-6-15-30-33/h4-12,15-16,19-20H,3,13-14,17-18H2,1-2H3/t19-/m1/s1
InChIKeyGMCFDSXXMICOPT-LJQANCHMSA-N
MW534.60 g/mol
LogP4.90
Rot. Bonds7

About N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide

N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 71737687) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID71737687
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC NameN-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H29F3N4O3S/c1-3-32(19(2)23-7-4-5-8-24(23)26(27,28)29)25(34)20-13-17-31(18-14-20)37(35,36)22-11-9-21(10-12-22)33-16-6-15-30-33/h4-12,15-16,19-20H,3,13-14,17-18H2,1-2H3/t19-/m1/s1
InChIKeyGMCFDSXXMICOPT-LJQANCHMSA-N
XLogP4.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-(3-(1H-pyrazol-1-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625946
N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)benzyl)piperidin-1-yl)ethyl)cyclohexyl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
CID 44435096
N-benzyl-N-(propan-2-yl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
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Celecoxib NMP
CID 86605546
N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71737676
N-ethyl-N-[(1R)-1-phenylethyl]-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 71737622
Celecoxib-Valerolactam-Form-I
CID 139198061
N-(cyanomethyl)-N-((4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)sulfonyl)propionamide
CID 155926235
N-(1-benzylpiperidin-4-yl)-4-pyrazol-1-ylbenzenesulfonamide
CID 20914805
[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 17425719
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 17442306
[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 17445023

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide (CID 71737687) is N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide is CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is GMCFDSXXMICOPT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-3-32(19(2)23-7-4-5-8-24(23)26(27,28)29)25(34)20-13-17-31(18-14-20)37(35,36)22-11-9-21(10-12-22)33-16-6-15-30-33/h4-12,15-16,19-20H,3,13-14,17-18H2,1-2H3/t19-/m1/s1.
What are the key properties of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 71737687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).