2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

C18H29F3N4O3 — CID 171556894

IUPAC2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.OC1CCOC(CN2CCCCCCC2)C1O
InChIInChI=1S/C13H25NO3.C5H4F3N3/c15-11-6-9-17-12(13(11)16)10-14-7-4-2-1-3-5-8-14;6-5(7,8)3-1-10-2-4(9)11-3/h11-13,15-16H,1-10H2;1-2H,(H2,9,11)
InChIKeyNJZORZSFADIKMU-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.84
Rot. Bonds2

About 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556894) has the molecular formula C18H29F3N4O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171556894
Molecular FormulaC18H29F3N4O3
Molecular Weight406.45 g/mol
Exact Mass406.22
IUPAC Name2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.OC1CCOC(CN2CCCCCCC2)C1O
InChIInChI=1S/C13H25NO3.C5H4F3N3/c15-11-6-9-17-12(13(11)16)10-14-7-4-2-1-3-5-8-14;6-5(7,8)3-1-10-2-4(9)11-3/h11-13,15-16H,1-10H2;1-2H,(H2,9,11)
InChIKeyNJZORZSFADIKMU-UHFFFAOYSA-N
XLogP1.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
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
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-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221747
(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 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (CID 171556894) is 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.OC1CCOC(CN2CCCCCCC2)C1O.
What is the InChIKey of 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is NJZORZSFADIKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3.C5H4F3N3/c15-11-6-9-17-12(13(11)16)10-14-7-4-2-1-3-5-8-14;6-5(7,8)3-1-10-2-4(9)11-3/h11-13,15-16H,1-10H2;1-2H,(H2,9,11).
What are the key properties of 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 406.45 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).