(3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

C13H13F3N4O4 — CID 171557445

IUPAC(3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(c2ncon2)C[C@@H]1O
InChIInChI=1S/C13H13F3N4O4/c14-13(15,16)9-2-1-3-10(18-9)24-8-5-20(4-7(21)11(8)22)12-17-6-23-19-12/h1-3,6-8,11,21-22H,4-5H2/t7-,8-,11-/m0/s1
InChIKeyJPYJWTAUOPAOER-LAEOZQHASA-N
MW346.27 g/mol
LogP0.47
Rot. Bonds3

About (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

(3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (PubChem CID 171557445) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
PubChem CID171557445
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Name(3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(c2ncon2)C[C@@H]1O
InChIInChI=1S/C13H13F3N4O4/c14-13(15,16)9-2-1-3-10(18-9)24-8-5-20(4-7(21)11(8)22)12-17-6-23-19-12/h1-3,6-8,11,21-22H,4-5H2/t7-,8-,11-/m0/s1
InChIKeyJPYJWTAUOPAOER-LAEOZQHASA-N
XLogP0.47
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S,5S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171556898
(3aS,7S,7aR)-2,2-dimethyl-5-(1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557010
2-Methoxy-6-(trifluoromethyl)pyridine;1-(1,2,4-oxadiazol-3-yl)piperidine-3,4-diol
CID 171557352
1-Pyrimidin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557718
(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557929
ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate
CID 171558414
(3S,4S,5S)-1-pyrazin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171558613
(3S,4S,5S)-1-pyrimidin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171558842
(3S,4S,5S)-1-(5-amino-1H-1,2,4-triazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 177776500
(3S,4S,5S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 177777713
1-(1,2,4-Oxadiazol-3-yl)piperidine-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178007954
(3S,4S,5S)-1-(5-fluoro-2-pyridinyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 178008628

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The IUPAC name of (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (CID 171557445) is (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The canonical SMILES for (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is O[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(c2ncon2)C[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The InChIKey is JPYJWTAUOPAOER-LAEOZQHASA-N. The full InChI is InChI=1S/C13H13F3N4O4/c14-13(15,16)9-2-1-3-10(18-9)24-8-5-20(4-7(21)11(8)22)12-17-6-23-19-12/h1-3,6-8,11,21-22H,4-5H2/t7-,8-,11-/m0/s1.
What are the key properties of (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
(3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol has a molecular weight of 346.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is sourced from PubChem (CID 171557445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).