(3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

C13H19F3N4O2 — CID 171557404

IUPAC(3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESCCN1C[C@H](O)[C@H](O)[C@@H](N(C)c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H19F3N4O2/c1-3-20-6-8(12(22)9(21)7-20)19(2)11-5-17-4-10(18-11)13(14,15)16/h4-5,8-9,12,21-22H,3,6-7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyQSEOJXDKPRDLRV-HOTUBEGUSA-N
MW320.32 g/mol
LogP0.36
Rot. Bonds3

About (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

(3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (PubChem CID 171557404) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
PubChem CID171557404
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name(3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESCCN1C[C@H](O)[C@H](O)[C@@H](N(C)c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H19F3N4O2/c1-3-20-6-8(12(22)9(21)7-20)19(2)11-5-17-4-10(18-11)13(14,15)16/h4-5,8-9,12,21-22H,3,6-7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyQSEOJXDKPRDLRV-HOTUBEGUSA-N
XLogP0.36
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171399995
(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557102
(3S,4R,5S)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557158
1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171557813
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557837
(3S,4R,5S)-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171558110
(3S,4R,5S)-1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171558153
(2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558892
1-(5-Methylpyrazin-2-yl)piperidin-4-ol
CID 66868496
(1S)-1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol
CID 99855106
rac-(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 132416298
2-[4-(1-Propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]-5-(trifluoromethyl)pyrazine
CID 58747946

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The IUPAC name of (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (CID 171557404) is (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The canonical SMILES for (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is CCN1C[C@H](O)[C@H](O)[C@@H](N(C)c2cncc(C(F)(F)F)n2)C1.
What is the InChIKey of (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The InChIKey is QSEOJXDKPRDLRV-HOTUBEGUSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-3-20-6-8(12(22)9(21)7-20)19(2)11-5-17-4-10(18-11)13(14,15)16/h4-5,8-9,12,21-22H,3,6-7H2,1-2H3/t8-,9-,12+/m0/s1.
What are the key properties of (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
(3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol has a molecular weight of 320.32 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is sourced from PubChem (CID 171557404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).