ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate

C23H29F3N2O5S — CID 159079066

IUPACethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
SMILESCC.CC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H23F3N2O5S.C2H6/c1-20(19(27)25-28,15-5-3-2-4-6-15)32(29)31-26-13-11-18(12-14-26)30-17-9-7-16(8-10-17)21(22,23)24;1-2/h2-10,18,28H,11-14H2,1H3,(H,25,27);1-2H3
InChIKeyKAPXTGLNDQFQMD-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.59
Rot. Bonds7

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

ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate (PubChem CID 159079066) has the molecular formula C23H29F3N2O5S and a molecular weight of 502.56 g/mol. Its IUPAC name is ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate.

Molecular Properties

Compound Nameethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
PubChem CID159079066
Molecular FormulaC23H29F3N2O5S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC Nameethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
SMILESCC.CC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H23F3N2O5S.C2H6/c1-20(19(27)25-28,15-5-3-2-4-6-15)32(29)31-26-13-11-18(12-14-26)30-17-9-7-16(8-10-17)21(22,23)24;1-2/h2-10,18,28H,11-14H2,1H3,(H,25,27);1-2H3
InChIKeyKAPXTGLNDQFQMD-UHFFFAOYSA-N
XLogP4.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723095
(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723052
[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
CID 18723073
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
N-hydroxy-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzamide;molecular hydrogen
CID 160946886
2-[1-benzyl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidin-4-yl]-N-hydroxyacetamide
CID 139931403
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
N-hydroxy-2-(methylamino)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028071
(2E)-N-methyl-2-(methylhydrazinylidene)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]acetamide
CID 89109679
N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide
CID 142096192
[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 18723088

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The IUPAC name of ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate (CID 159079066) is ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate.
What is the SMILES notation for ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The canonical SMILES for ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate is CC.CC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The InChIKey is KAPXTGLNDQFQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S.C2H6/c1-20(19(27)25-28,15-5-3-2-4-6-15)32(29)31-26-13-11-18(12-14-26)30-17-9-7-16(8-10-17)21(22,23)24;1-2/h2-10,18,28H,11-14H2,1H3,(H,25,27);1-2H3.
What are the key properties of ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate has a molecular weight of 502.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate is sourced from PubChem (CID 159079066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).