(2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C18H27F3N4O3 — CID 171558818

IUPAC(2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCCCCCC1
InChIInChI=1S/C18H27F3N4O3/c19-18(20,21)14-8-22-9-15(24-14)23-12-11-28-13(17(27)16(12)26)10-25-6-4-2-1-3-5-7-25/h8-9,12-13,16-17,26-27H,1-7,10-11H2,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyVZAXLXCGADDURW-IXKJSCDLSA-N
MW404.43 g/mol
LogP1.66
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558818) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558818
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name(2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCCCCCC1
InChIInChI=1S/C18H27F3N4O3/c19-18(20,21)14-8-22-9-15(24-14)23-12-11-28-13(17(27)16(12)26)10-25-6-4-2-1-3-5-7-25/h8-9,12-13,16-17,26-27H,1-7,10-11H2,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyVZAXLXCGADDURW-IXKJSCDLSA-N
XLogP1.66
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.66
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
(2R,3R,4R,5S)-2-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171399995
2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid
CID 171400083
(2R,3R,4R,5S)-2-(azepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556588
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid
CID 171556827
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557002
(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557102
(3S,4R,5S)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557158
(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557429
(2R,3R,4R,5S)-2-[(1,3,5-triazin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557609

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558818) is (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCCCCCC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VZAXLXCGADDURW-IXKJSCDLSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c19-18(20,21)14-8-22-9-15(24-14)23-12-11-28-13(17(27)16(12)26)10-25-6-4-2-1-3-5-7-25/h8-9,12-13,16-17,26-27H,1-7,10-11H2,(H,23,24)/t12-,13+,16+,17-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 404.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).