(2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

C21H24F3N3O4 — CID 171556883

IUPAC(2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCC(C)OC[C@H]1O[C@@H](c2ccccc2)C(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24F3N3O4/c1-12(2)30-11-15-19(29)18(28)14(20(31-15)13-6-4-3-5-7-13)8-26-17-10-25-9-16(27-17)21(22,23)24/h3-10,12,14-15,18-20,28-29H,11H2,1-2H3/b26-8+/t14?,15-,18-,19+,20+/m1/s1
InChIKeySZUFRNXDUYSPLD-VWELJDSJSA-N
MW439.43 g/mol
LogP3.10
Rot. Bonds6

About (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

(2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (PubChem CID 171556883) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
PubChem CID171556883
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name(2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCC(C)OC[C@H]1O[C@@H](c2ccccc2)C(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24F3N3O4/c1-12(2)30-11-15-19(29)18(28)14(20(31-15)13-6-4-3-5-7-13)8-26-17-10-25-9-16(27-17)21(22,23)24/h3-10,12,14-15,18-20,28-29H,11H2,1-2H3/b26-8+/t14?,15-,18-,19+,20+/m1/s1
InChIKeySZUFRNXDUYSPLD-VWELJDSJSA-N
XLogP3.10
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843551
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583
(2R,3R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-3-ol
CID 171556816
(3S,4R,5R,6R)-6-benzyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556903
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557594
(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557860
(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557890
(3S,4R,5R,6R)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557898
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558043
(2R,3R,4R,5R,6S)-5-[[6-(difluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171558511
(3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558766
(2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178007508

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (CID 171556883) is (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is CC(C)OC[C@H]1O[C@@H](c2ccccc2)C(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The InChIKey is SZUFRNXDUYSPLD-VWELJDSJSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-12(2)30-11-15-19(29)18(28)14(20(31-15)13-6-4-3-5-7-13)8-26-17-10-25-9-16(27-17)21(22,23)24/h3-10,12,14-15,18-20,28-29H,11H2,1-2H3/b26-8+/t14?,15-,18-,19+,20+/m1/s1.
What are the key properties of (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
(2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol has a molecular weight of 439.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is sourced from PubChem (CID 171556883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).