1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone

C12H15F3N4O3 — CID 171557813

IUPAC1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H15F3N4O3/c1-6(20)19-4-7(11(22)8(21)5-19)17-10-3-16-2-9(18-10)12(13,14)15/h2-3,7-8,11,21-22H,4-5H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1
InChIKeyOAXDBXFUIFSNQV-DKCNOQQISA-N
MW320.27 g/mol
LogP-0.14
Rot. Bonds2

About 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone

1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 171557813) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID171557813
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC Name1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H15F3N4O3/c1-6(20)19-4-7(11(22)8(21)5-19)17-10-3-16-2-9(18-10)12(13,14)15/h2-3,7-8,11,21-22H,4-5H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1
InChIKeyOAXDBXFUIFSNQV-DKCNOQQISA-N
XLogP-0.14
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
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
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
(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
(3S,4R,5S)-1-ethyl-5-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557404
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557837
2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid
CID 171557845
(2S,3R,4R,5S)-2-(fluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557933
(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
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
CID 171558262
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 171558442

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone (CID 171557813) is 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is OAXDBXFUIFSNQV-DKCNOQQISA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-6(20)19-4-7(11(22)8(21)5-19)17-10-3-16-2-9(18-10)12(13,14)15/h2-3,7-8,11,21-22H,4-5H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1.
What are the key properties of 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone?
1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 320.27 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171557813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).