4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid

C20H26F3N3O6S — CID 91319180

IUPAC4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)(C(=O)NO)CC1
InChIInChI=1S/C20H26F3N3O6S/c21-20(22,23)16-4-2-1-3-15(16)14-5-9-26(10-6-14)33(31,32)13-19(17(27)24-30)7-11-25(12-8-19)18(28)29/h1-4,14,30H,5-13H2,(H,24,27)(H,28,29)
InChIKeyOEPCOKLQOPAYRK-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.48
Rot. Bonds5

About 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid

4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid (PubChem CID 91319180) has the molecular formula C20H26F3N3O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
PubChem CID91319180
Molecular FormulaC20H26F3N3O6S
Molecular Weight493.50 g/mol
Exact Mass493.15
IUPAC Name4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)(C(=O)NO)CC1
InChIInChI=1S/C20H26F3N3O6S/c21-20(22,23)16-4-2-1-3-15(16)14-5-9-26(10-6-14)33(31,32)13-19(17(27)24-30)7-11-25(12-8-19)18(28)29/h1-4,14,30H,5-13H2,(H,24,27)(H,28,29)
InChIKeyOEPCOKLQOPAYRK-UHFFFAOYSA-N
XLogP2.48
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-tetrahydrofuran-3-yl 4-((4-(4-fluoro-2-methylphenyl)piperidin-1-ylsulfonyl)methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 11504653
(S)-tetrahydrofuran-3-yl 4-(hydroxycarbamoyl)-4-((4-o-tolylpiperidin-1-ylsulfonyl)methyl)piperidine-1-carboxylate
CID 11511807
(S)-tetrahydrofuran-3-yl 4-((4-(2-fluorophenyl)piperidin-1-ylsulfonyl)methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 11577137
3-Methyl-tetrahydrofuran-3-yl 4-(hydroxycarbamoyl)-4-((4-o-tolylpiperidin-1-ylsulfonyl)methyl)piperidine-1-carboxylate
CID 11598899
(S)-tetrahydrofuran-3-yl 4-(hydroxycarbamoyl)-4-((4-(2-(trifluoromethyl)phenyl)piperidin-1-ylsulfonyl)methyl)piperidine-1-carboxylate
CID 11599397
4,4-Dimethyl-tetrahydrofuran-3-yl 4-(hydroxycarbamoyl)-4-((4-o-tolylpiperidin-1-ylsulfonyl)methyl)piperidine-1-carboxylate
CID 11678245
N-(1-(cyclobutanecarbonyl)-4-((4-(4-fluoro-2-(trifluoromethyl)phenethyl)piperidin-1-ylsulfonyl)methyl)piperidin-4-yl)-N-hydroxyformamide
CID 54584970
1-({1-[(4-Fluorobenzyl)sulfonyl]piperidin-4-yl}carbonyl)piperidine-4-carboxamide
CID 17745798
2-[[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]sulfonylmethyl]-N-hydroxy-3-methylbutanamide
CID 11269185
[(3S)-oxolan-3-yl] 4-[[4-(2,4-difluorophenyl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 11504702
[(3S)-oxolan-3-yl] 4-[[4-(2,6-difluorophenyl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 11591851
[(3S)-oxolan-3-yl] 4-[[4-(4-fluorophenyl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 11605960

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid (CID 91319180) is 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)(C(=O)NO)CC1.
What is the InChIKey of 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The InChIKey is OEPCOKLQOPAYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O6S/c21-20(22,23)16-4-2-1-3-15(16)14-5-9-26(10-6-14)33(31,32)13-19(17(27)24-30)7-11-25(12-8-19)18(28)29/h1-4,14,30H,5-13H2,(H,24,27)(H,28,29).
What are the key properties of 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid has a molecular weight of 493.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91319180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).