(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one

C15H20F3N3O2 — CID 171557705

IUPAC(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one
SMILESCCCC[C@H]1CC[C@H](Nc2cncc(C(F)(F)F)n2)C(=O)[C@H]1O
InChIInChI=1S/C15H20F3N3O2/c1-2-3-4-9-5-6-10(14(23)13(9)22)20-12-8-19-7-11(21-12)15(16,17)18/h7-10,13,22H,2-6H2,1H3,(H,20,21)/t9-,10-,13-/m0/s1
InChIKeyAMKSBZIOACCFOJ-KWBADKCTSA-N
MW331.34 g/mol
LogP2.81
Rot. Bonds5

About (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one

(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one (PubChem CID 171557705) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one
PubChem CID171557705
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one
SMILESCCCC[C@H]1CC[C@H](Nc2cncc(C(F)(F)F)n2)C(=O)[C@H]1O
InChIInChI=1S/C15H20F3N3O2/c1-2-3-4-9-5-6-10(14(23)13(9)22)20-12-8-19-7-11(21-12)15(16,17)18/h7-10,13,22H,2-6H2,1H3,(H,20,21)/t9-,10-,13-/m0/s1
InChIKeyAMKSBZIOACCFOJ-KWBADKCTSA-N
XLogP2.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one with MolForge

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Related Compounds

(2S)-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171557946
(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558170
(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
(1R,2S,3R,4S,6S)-4-fluoro-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 178008323
(1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol
CID 178008679

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one?
The IUPAC name of (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one (CID 171557705) is (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one.
What is the SMILES notation for (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one?
The canonical SMILES for (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one is CCCC[C@H]1CC[C@H](Nc2cncc(C(F)(F)F)n2)C(=O)[C@H]1O.
What is the InChIKey of (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one?
The InChIKey is AMKSBZIOACCFOJ-KWBADKCTSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-2-3-4-9-5-6-10(14(23)13(9)22)20-12-8-19-7-11(21-12)15(16,17)18/h7-10,13,22H,2-6H2,1H3,(H,20,21)/t9-,10-,13-/m0/s1.
What are the key properties of (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one?
(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one has a molecular weight of 331.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 171557705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).