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

C15H21F4N3O2 — CID 178008323

IUPAC(1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESCC(C)C[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)C[C@@H]1F
InChIInChI=1S/C15H21F4N3O2/c1-7(2)3-8-9(16)4-10(14(24)13(8)23)21-12-6-20-5-11(22-12)15(17,18)19/h5-10,13-14,23-24H,3-4H2,1-2H3,(H,21,22)/t8-,9-,10-,13-,14+/m0/s1
InChIKeyJFDLBAZWHQQQMT-ZGAQPHEGSA-N
MW351.34 g/mol
LogP2.40
Rot. Bonds4

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

(1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 178008323) has the molecular formula C15H21F4N3O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is (1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
PubChem CID178008323
Molecular FormulaC15H21F4N3O2
Molecular Weight351.34 g/mol
Exact Mass351.16
IUPAC Name(1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESCC(C)C[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)C[C@@H]1F
InChIInChI=1S/C15H21F4N3O2/c1-7(2)3-8-9(16)4-10(14(24)13(8)23)21-12-6-20-5-11(22-12)15(17,18)19/h5-10,13-14,23-24H,3-4H2,1-2H3,(H,21,22)/t8-,9-,10-,13-,14+/m0/s1
InChIKeyJFDLBAZWHQQQMT-ZGAQPHEGSA-N
XLogP2.40
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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
(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
(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 (1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (CID 178008323) is (1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-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-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is CC(C)C[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-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is JFDLBAZWHQQQMT-ZGAQPHEGSA-N. The full InChI is InChI=1S/C15H21F4N3O2/c1-7(2)3-8-9(16)4-10(14(24)13(8)23)21-12-6-20-5-11(22-12)15(17,18)19/h5-10,13-14,23-24H,3-4H2,1-2H3,(H,21,22)/t8-,9-,10-,13-,14+/m0/s1.
What are the key properties of (1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
(1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 351.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 178008323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).