[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate

C21H23F3N2O6S — CID 18723095

IUPAC[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
SMILESCC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H23F3N2O6S/c1-20(19(27)25-28,15-5-3-2-4-6-15)33(29)32-26-13-11-17(12-14-26)30-16-7-9-18(10-8-16)31-21(22,23)24/h2-10,17,28H,11-14H2,1H3,(H,25,27)
InChIKeyOZXGICWDHOJXHR-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.44
Rot. Bonds8

About [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate

[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate (PubChem CID 18723095) has the molecular formula C21H23F3N2O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
PubChem CID18723095
Molecular FormulaC21H23F3N2O6S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
SMILESCC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H23F3N2O6S/c1-20(19(27)25-28,15-5-3-2-4-6-15)33(29)32-26-13-11-17(12-14-26)30-16-7-9-18(10-8-16)31-21(22,23)24/h2-10,17,28H,11-14H2,1H3,(H,25,27)
InChIKeyOZXGICWDHOJXHR-UHFFFAOYSA-N
XLogP3.44
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 159079066
(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723052
[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]carbamic acid
CID 67529467
ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 91399411
2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613388
1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide
CID 142952217
2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524289
[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 18723088
2-amino-1-(4-phenoxypiperidin-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120589033
[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
CID 18723073
N-hydroxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylcyclohexane-1-carboxamide
CID 142009576
2-(2-methoxyphenoxy)-2-methyl-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide
CID 131915345

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The IUPAC name of [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate (CID 18723095) is [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate.
What is the SMILES notation for [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The canonical SMILES for [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate is CC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The InChIKey is OZXGICWDHOJXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O6S/c1-20(19(27)25-28,15-5-3-2-4-6-15)33(29)32-26-13-11-17(12-14-26)30-16-7-9-18(10-8-16)31-21(22,23)24/h2-10,17,28H,11-14H2,1H3,(H,25,27).
What are the key properties of [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate has a molecular weight of 488.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate is sourced from PubChem (CID 18723095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).