(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

C12H15F4N3O3 — CID 171558605

IUPAC(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)C[C@@H]1F
InChIInChI=1S/C12H15F4N3O3/c13-6-1-7(11(22)10(21)5(6)4-20)18-9-3-17-2-8(19-9)12(14,15)16/h2-3,5-7,10-11,20-22H,1,4H2,(H,18,19)/t5-,6-,7-,10-,11+/m0/s1
InChIKeyZFKWMQSMSUFSLP-UMVHFSBVSA-N
MW325.26 g/mol
LogP0.35
Rot. Bonds3

About (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 171558605) has the molecular formula C12H15F4N3O3 and a molecular weight of 325.26 g/mol. Its IUPAC name is (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
PubChem CID171558605
Molecular FormulaC12H15F4N3O3
Molecular Weight325.26 g/mol
Exact Mass325.10
IUPAC Name(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)C[C@@H]1F
InChIInChI=1S/C12H15F4N3O3/c13-6-1-7(11(22)10(21)5(6)4-20)18-9-3-17-2-8(19-9)12(14,15)16/h2-3,5-7,10-11,20-22H,1,4H2,(H,18,19)/t5-,6-,7-,10-,11+/m0/s1
InChIKeyZFKWMQSMSUFSLP-UMVHFSBVSA-N
XLogP0.35
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171557488
(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
(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
(1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 178007711
(1R,2S,3R,6S)-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 178007726
(2S,3R,4R,5R)-2-(difluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178007738
(2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178008118

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (CID 171558605) is (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is OC[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)C[C@@H]1F.
What is the InChIKey of (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is ZFKWMQSMSUFSLP-UMVHFSBVSA-N. The full InChI is InChI=1S/C12H15F4N3O3/c13-6-1-7(11(22)10(21)5(6)4-20)18-9-3-17-2-8(19-9)12(14,15)16/h2-3,5-7,10-11,20-22H,1,4H2,(H,18,19)/t5-,6-,7-,10-,11+/m0/s1.
What are the key properties of (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 325.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 171558605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).