(2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C20H24F3N3O3 — CID 178007508

IUPAC(2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)C[C@H]1O[C@H](c2ccccc2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24F3N3O3/c1-11(2)8-13-17(27)18(28)16(19(29-13)12-6-4-3-5-7-12)26-15-10-24-9-14(25-15)20(21,22)23/h3-7,9-11,13,16-19,27-28H,8H2,1-2H3,(H,25,26)/t13-,16-,17+,18-,19-/m1/s1
InChIKeyPMLRBHDKKNCSSK-LQDZTQBFSA-N
MW411.42 g/mol
LogP3.18
Rot. Bonds5

About (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 178007508) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID178007508
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name(2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)C[C@H]1O[C@H](c2ccccc2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24F3N3O3/c1-11(2)8-13-17(27)18(28)16(19(29-13)12-6-4-3-5-7-12)26-15-10-24-9-14(25-15)20(21,22)23/h3-7,9-11,13,16-19,27-28H,8H2,1-2H3,(H,25,26)/t13-,16-,17+,18-,19-/m1/s1
InChIKeyPMLRBHDKKNCSSK-LQDZTQBFSA-N
XLogP3.18
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-Fluoro-1-[6-[methoxy(diphenyl)methyl]pyrazin-2-yl]piperidin-4-yl]methanol
CID 139402261
N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221512
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine
CID 167221768
(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221832
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 167221983
(3-Piperazin-1-ylpyrazin-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 170161751
(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982644
(2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982669
(2R,3R,4R,5S)-2-benzyl-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982733
(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982743
lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol
CID 171556560
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 178007508) is (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(C)C[C@H]1O[C@H](c2ccccc2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PMLRBHDKKNCSSK-LQDZTQBFSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-11(2)8-13-17(27)18(28)16(19(29-13)12-6-4-3-5-7-12)26-15-10-24-9-14(25-15)20(21,22)23/h3-7,9-11,13,16-19,27-28H,8H2,1-2H3,(H,25,26)/t13-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 411.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-(2-methylpropyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 178007508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).