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

C16H23F3N4O3 — CID 167221554

IUPAC(2R,3R,4R,5S)-2-(piperidin-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]1CN1CCCCC1
InChIInChI=1S/C16H23F3N4O3/c17-16(18,19)12-6-20-7-13(22-12)21-10-9-26-11(15(25)14(10)24)8-23-4-2-1-3-5-23/h6-7,10-11,14-15,24-25H,1-5,8-9H2,(H,21,22)/t10-,11+,14+,15-/m0/s1
InChIKeyJBRGNLVAWOZLTL-DRABBMOASA-N
MW376.38 g/mol
LogP0.88
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221554) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221554
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name(2R,3R,4R,5S)-2-(piperidin-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]1CN1CCCCC1
InChIInChI=1S/C16H23F3N4O3/c17-16(18,19)12-6-20-7-13(22-12)21-10-9-26-11(15(25)14(10)24)8-23-4-2-1-3-5-23/h6-7,10-11,14-15,24-25H,1-5,8-9H2,(H,21,22)/t10-,11+,14+,15-/m0/s1
InChIKeyJBRGNLVAWOZLTL-DRABBMOASA-N
XLogP0.88
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221554) is (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(piperidin-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]1CN1CCCCC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is JBRGNLVAWOZLTL-DRABBMOASA-N. The full InChI is InChI=1S/C16H23F3N4O3/c17-16(18,19)12-6-20-7-13(22-12)21-10-9-26-11(15(25)14(10)24)8-23-4-2-1-3-5-23/h6-7,10-11,14-15,24-25H,1-5,8-9H2,(H,21,22)/t10-,11+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 376.38 g/mol, XLogP of 0.88, 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-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).