(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

C12H14F6N4O2 — CID 171557102

IUPAC(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)CN(CC(F)(F)F)C[C@@H]1O
InChIInChI=1S/C12H14F6N4O2/c13-11(14,15)5-22-3-6(10(24)7(23)4-22)20-9-2-19-1-8(21-9)12(16,17)18/h1-2,6-7,10,23-24H,3-5H2,(H,20,21)/t6-,7-,10+/m0/s1
InChIKeyYIJLSEZCPPBGSM-MHYGZLNHSA-N
MW360.26 g/mol
LogP0.88
Rot. Bonds3

About (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (PubChem CID 171557102) has the molecular formula C12H14F6N4O2 and a molecular weight of 360.26 g/mol. Its IUPAC name is (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
PubChem CID171557102
Molecular FormulaC12H14F6N4O2
Molecular Weight360.26 g/mol
Exact Mass360.10
IUPAC Name(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)CN(CC(F)(F)F)C[C@@H]1O
InChIInChI=1S/C12H14F6N4O2/c13-11(14,15)5-22-3-6(10(24)7(23)4-22)20-9-2-19-1-8(21-9)12(16,17)18/h1-2,6-7,10,23-24H,3-5H2,(H,20,21)/t6-,7-,10+/m0/s1
InChIKeyYIJLSEZCPPBGSM-MHYGZLNHSA-N
XLogP0.88
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
1-[5-(Trifluoromethyl)pyrazin-2-yl]piperidin-3-ol
CID 71226442
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221736
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221754
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221767

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The IUPAC name of (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (CID 171557102) is (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The canonical SMILES for (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)CN(CC(F)(F)F)C[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The InChIKey is YIJLSEZCPPBGSM-MHYGZLNHSA-N. The full InChI is InChI=1S/C12H14F6N4O2/c13-11(14,15)5-22-3-6(10(24)7(23)4-22)20-9-2-19-1-8(21-9)12(16,17)18/h1-2,6-7,10,23-24H,3-5H2,(H,20,21)/t6-,7-,10+/m0/s1.
What are the key properties of (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol has a molecular weight of 360.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is sourced from PubChem (CID 171557102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).