(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C13H17F3N2O4 — CID 171556703

IUPAC(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCCC[C@H]1OC[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N2O4/c1-2-3-7-11(19)12(20)8(6-21-7)22-10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3/t7-,8+,11+,12-/m1/s1
InChIKeyVXAKRNSPQIAJRP-UFGYURQFSA-N
MW322.28 g/mol
LogP1.16
Rot. Bonds4

About (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 171556703) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID171556703
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCCC[C@H]1OC[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N2O4/c1-2-3-7-11(19)12(20)8(6-21-7)22-10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3/t7-,8+,11+,12-/m1/s1
InChIKeyVXAKRNSPQIAJRP-UFGYURQFSA-N
XLogP1.16
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556571
2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyrazine
CID 171556621
ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane
CID 171556949
(2R,3S,4S,5S)-5-[6-(fluoromethyl)pyrazin-2-yl]oxy-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171557128
(2R,3S,4S,5S)-2-(hydroxymethyl)-1-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557324
(2R,3R,4S,5S)-2-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557582
(2R,3R,4S,5S)-2-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557655
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171557835
(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557903
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558456
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171558669
(2R,3S,4S,5S)-5-[6-(difluoromethyl)pyrazin-2-yl]oxy-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171558685

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 171556703) is (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is CCC[C@H]1OC[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is VXAKRNSPQIAJRP-UFGYURQFSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-2-3-7-11(19)12(20)8(6-21-7)22-10-5-17-4-9(18-10)13(14,15)16/h4-5,7-8,11-12,19-20H,2-3,6H2,1H3/t7-,8+,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 322.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 171556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).