(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol

C18H19F3N2O6 — CID 164835828

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-c2cncc(C(F)(F)F)n2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19F3N2O6/c1-8-4-9(10-5-22-6-13(23-10)18(19,20)21)2-3-11(8)28-17-16(27)15(26)14(25)12(7-24)29-17/h2-6,12,14-17,24-27H,7H2,1H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyQOLAOKWUCBFNTR-ZUOZUFPHSA-N
MW416.35 g/mol
LogP0.65
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol (PubChem CID 164835828) has the molecular formula C18H19F3N2O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
PubChem CID164835828
Molecular FormulaC18H19F3N2O6
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-c2cncc(C(F)(F)F)n2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19F3N2O6/c1-8-4-9(10-5-22-6-13(23-10)18(19,20)21)2-3-11(8)28-17-16(27)15(26)14(25)12(7-24)29-17/h2-6,12,14-17,24-27H,7H2,1H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyQOLAOKWUCBFNTR-ZUOZUFPHSA-N
XLogP0.65
TPSA125.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
(2R,3S,4S,5S,6R)-2-[4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164835835
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 155412739
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 130469527
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol
CID 130469453
methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
CID 71099195
1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 57413591

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol (CID 164835828) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol is Cc1cc(-c2cncc(C(F)(F)F)n2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol?
The InChIKey is QOLAOKWUCBFNTR-ZUOZUFPHSA-N. The full InChI is InChI=1S/C18H19F3N2O6/c1-8-4-9(10-5-22-6-13(23-10)18(19,20)21)2-3-11(8)28-17-16(27)15(26)14(25)12(7-24)29-17/h2-6,12,14-17,24-27H,7H2,1H3/t12-,14-,15+,16+,17+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol has a molecular weight of 416.35 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 164835828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).