(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

C12H16F3N3O3 — CID 171557488

IUPAC(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESOC[C@H]1CC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)8-3-16-4-9(18-8)17-7-2-1-6(5-19)10(20)11(7)21/h3-4,6-7,10-11,19-21H,1-2,5H2,(H,17,18)/t6-,7+,10+,11-/m1/s1
InChIKeyNSIJACQTLSBMNO-GJOTXNKNSA-N
MW307.27 g/mol
LogP0.40
Rot. Bonds3

About (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 171557488) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
PubChem CID171557488
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESOC[C@H]1CC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)8-3-16-4-9(18-8)17-7-2-1-6(5-19)10(20)11(7)21/h3-4,6-7,10-11,19-21H,1-2,5H2,(H,17,18)/t6-,7+,10+,11-/m1/s1
InChIKeyNSIJACQTLSBMNO-GJOTXNKNSA-N
XLogP0.40
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol with MolForge

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Related Compounds

(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
6-Cyclobutyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol;methanol
CID 167491654
(2R,3R,4R,5R)-2-methyl-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557284
(2R,3R,4R,5S)-2-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557303
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557837
(2S)-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171557946
trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558147
(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558170
(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558605
(2R,3R,4R,5S)-2-(2-methylpropyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558635
(2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558695
(1R,2S,3R,6S)-4,4-difluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558848

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (CID 171557488) is (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is OC[C@H]1CC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is NSIJACQTLSBMNO-GJOTXNKNSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)8-3-16-4-9(18-8)17-7-2-1-6(5-19)10(20)11(7)21/h3-4,6-7,10-11,19-21H,1-2,5H2,(H,17,18)/t6-,7+,10+,11-/m1/s1.
What are the key properties of (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 307.27 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 171557488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).