ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C13H20F3N3O4 — CID 167448068

IUPACethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC.OCC1OCC(Nc2cncc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C11H14F3N3O4.C2H6/c12-11(13,14)7-1-15-2-8(17-7)16-5-4-21-6(3-18)10(20)9(5)19;1-2/h1-2,5-6,9-10,18-20H,3-4H2,(H,16,17);1-2H3
InChIKeyPVXOAOMXINAIRJ-UHFFFAOYSA-N
MW339.31 g/mol
LogP0.41
Rot. Bonds3

About ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167448068) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167448068
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Nameethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC.OCC1OCC(Nc2cncc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C11H14F3N3O4.C2H6/c12-11(13,14)7-1-15-2-8(17-7)16-5-4-21-6(3-18)10(20)9(5)19;1-2/h1-2,5-6,9-10,18-20H,3-4H2,(H,16,17);1-2H3
InChIKeyPVXOAOMXINAIRJ-UHFFFAOYSA-N
XLogP0.41
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 168087334
(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 167221296
N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 167221301
N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 167221302
3-[2-[[2-[2-[2-[2-(butan-2-ylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 167221304
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221471
N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylpropoxy]propanamide
CID 167221480
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221495

Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167448068) is ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC.OCC1OCC(Nc2cncc(C(F)(F)F)n2)C(O)C1O.
What is the InChIKey of ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PVXOAOMXINAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4.C2H6/c12-11(13,14)7-1-15-2-8(17-7)16-5-4-21-6(3-18)10(20)9(5)19;1-2/h1-2,5-6,9-10,18-20H,3-4H2,(H,16,17);1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 339.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167448068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).