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

C13H18F3N3O2 — CID 171558170

IUPAC(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESCCC1CCC(Nc2cncc(C(F)(F)F)n2)C(O)[C@H]1O
InChIInChI=1S/C13H18F3N3O2/c1-2-7-3-4-8(12(21)11(7)20)18-10-6-17-5-9(19-10)13(14,15)16/h5-8,11-12,20-21H,2-4H2,1H3,(H,18,19)/t7?,8?,11-,12?/m0/s1
InChIKeyYAKHRUPOTHATIN-FLXSCQPWSA-N
MW305.30 g/mol
LogP1.82
Rot. Bonds3

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

(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 171558170) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
PubChem CID171558170
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESCCC1CCC(Nc2cncc(C(F)(F)F)n2)C(O)[C@H]1O
InChIInChI=1S/C13H18F3N3O2/c1-2-7-3-4-8(12(21)11(7)20)18-10-6-17-5-9(19-10)13(14,15)16/h5-8,11-12,20-21H,2-4H2,1H3,(H,18,19)/t7?,8?,11-,12?/m0/s1
InChIKeyYAKHRUPOTHATIN-FLXSCQPWSA-N
XLogP1.82
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171557488
(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one
CID 171557705
(2S)-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171557946
3-(2-Methylpropyl)cyclohexane-1,2-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558116
trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558147
(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
(2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558870

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (CID 171558170) is (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is CCC1CCC(Nc2cncc(C(F)(F)F)n2)C(O)[C@H]1O.
What is the InChIKey of (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is YAKHRUPOTHATIN-FLXSCQPWSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-2-7-3-4-8(12(21)11(7)20)18-10-6-17-5-9(19-10)13(14,15)16/h5-8,11-12,20-21H,2-4H2,1H3,(H,18,19)/t7?,8?,11-,12?/m0/s1.
What are the key properties of (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 305.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 171558170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).