(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C19H22F3N3O3 — CID 171557860

IUPAC(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)c1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H22F3N3O3/c1-10(2)11-3-5-12(6-4-11)18-16(17(27)13(26)9-28-18)25-15-8-23-7-14(24-15)19(20,21)22/h3-8,10,13,16-18,26-27H,9H2,1-2H3,(H,24,25)/t13-,16+,17-,18+/m0/s1
InChIKeyFIIPZSDRRYLDKT-HNONPPJISA-N
MW397.40 g/mol
LogP2.89
Rot. Bonds4

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

(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557860) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557860
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)c1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H22F3N3O3/c1-10(2)11-3-5-12(6-4-11)18-16(17(27)13(26)9-28-18)25-15-8-23-7-14(24-15)19(20,21)22/h3-8,10,13,16-18,26-27H,9H2,1-2H3,(H,24,25)/t13-,16+,17-,18+/m0/s1
InChIKeyFIIPZSDRRYLDKT-HNONPPJISA-N
XLogP2.89
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(4-Methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile
CID 71995787
[2-Fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate
CID 91292095
[4-Fluoro-1-[6-[methoxy(diphenyl)methyl]pyrazin-2-yl]piperidin-4-yl]methanol
CID 139402261
(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166975418
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
(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167491147
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171557860) is (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(C)c1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1.
What is the InChIKey of (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is FIIPZSDRRYLDKT-HNONPPJISA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-10(2)11-3-5-12(6-4-11)18-16(17(27)13(26)9-28-18)25-15-8-23-7-14(24-15)19(20,21)22/h3-8,10,13,16-18,26-27H,9H2,1-2H3,(H,24,25)/t13-,16+,17-,18+/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 397.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).