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

C25H26F4N4O3S — CID 71737694

IUPACN-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccccc1C(F)(F)F)C(=O)C1(F)CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C25H26F4N4O3S/c1-2-31(18-19-6-3-4-7-22(19)25(27,28)29)23(34)24(26)12-16-32(17-13-24)37(35,36)21-10-8-20(9-11-21)33-15-5-14-30-33/h3-11,14-15H,2,12-13,16-18H2,1H3
InChIKeyRNWUMSGOMFVIFQ-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.43
Rot. Bonds7

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

N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 71737694) has the molecular formula C25H26F4N4O3S and a molecular weight of 538.57 g/mol. Its IUPAC name is N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID71737694
Molecular FormulaC25H26F4N4O3S
Molecular Weight538.57 g/mol
Exact Mass538.17
IUPAC NameN-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccccc1C(F)(F)F)C(=O)C1(F)CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C25H26F4N4O3S/c1-2-31(18-19-6-3-4-7-22(19)25(27,28)29)23(34)24(26)12-16-32(17-13-24)37(35,36)21-10-8-20(9-11-21)33-15-5-14-30-33/h3-11,14-15H,2,12-13,16-18H2,1H3
InChIKeyRNWUMSGOMFVIFQ-UHFFFAOYSA-N
XLogP4.43
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.43
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
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-pyrazol-1-ylphenyl)sulfonylpiperazine
CID 24906240
Celecoxib dimethylacetamide monosolvate
CID 69801397
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
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9326991
[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-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 71737694) is N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CCN(Cc1ccccc1C(F)(F)F)C(=O)C1(F)CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is RNWUMSGOMFVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O3S/c1-2-31(18-19-6-3-4-7-22(19)25(27,28)29)23(34)24(26)12-16-32(17-13-24)37(35,36)21-10-8-20(9-11-21)33-15-5-14-30-33/h3-11,14-15H,2,12-13,16-18H2,1H3.
What are the key properties of N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 71737694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).