2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid

C20H19F3N2O8S — CID 20613388

IUPAC2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)NO
InChIInChI=1S/C20H19F3N2O8S/c21-20(22,23)33-14-6-4-12(5-7-14)32-13-8-10-25(11-9-13)34(30,31)16-3-1-2-15(19(27)28)17(16)18(26)24-29/h1-7,13,29H,8-11H2,(H,24,26)(H,27,28)
InChIKeyMAWNMGCLWDYFJP-UHFFFAOYSA-N
MW504.44 g/mol
LogP2.63
Rot. Bonds7

About 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid

2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 20613388) has the molecular formula C20H19F3N2O8S and a molecular weight of 504.44 g/mol. Its IUPAC name is 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID20613388
Molecular FormulaC20H19F3N2O8S
Molecular Weight504.44 g/mol
Exact Mass504.08
IUPAC Name2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)NO
InChIInChI=1S/C20H19F3N2O8S/c21-20(22,23)33-14-6-4-12(5-7-14)32-13-8-10-25(11-9-13)34(30,31)16-3-1-2-15(19(27)28)17(16)18(26)24-29/h1-7,13,29H,8-11H2,(H,24,26)(H,27,28)
InChIKeyMAWNMGCLWDYFJP-UHFFFAOYSA-N
XLogP2.63
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid
CID 20613423
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
N-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonylbenzamide
CID 142207294
1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
CID 20613481
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-N-hydroxy-6-methoxybenzamide
CID 20613325
N-hydroxy-2-[4-(4-methylphenoxy)piperidin-1-yl]sulfonyl-6-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]benzamide
CID 142207407
N-hydroxy-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfonylbenzamide
CID 10177607
N,2-dihydroxy-6-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylcyclohexa-1,5-diene-1-carboxamide
CID 142206895
N-hydroxy-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzamide;molecular hydrogen
CID 160946886
N-hydroxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylcyclohexane-1-carboxamide
CID 142009576
2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide
CID 20613392
N-hydroxy-2,3-dimethoxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[3-[(4-methoxybenzoyl)amino]pyrrolidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[(4-phenoxyphenyl)sulfamoyl]benzamide;N-hydroxy-2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylbenzamide
CID 157230865

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid (CID 20613388) is 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)NO.
What is the InChIKey of 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is MAWNMGCLWDYFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O8S/c21-20(22,23)33-14-6-4-12(5-7-14)32-13-8-10-25(11-9-13)34(30,31)16-3-1-2-15(19(27)28)17(16)18(26)24-29/h1-7,13,29H,8-11H2,(H,24,26)(H,27,28).
What are the key properties of 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 504.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 20613388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).