(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol

C13H18F3N3O3 — CID 171557903

IUPAC(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
SMILESCC(C)N1C[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H18F3N3O3/c1-7(2)19-5-8(20)12(21)9(6-19)22-11-4-17-3-10(18-11)13(14,15)16/h3-4,7-9,12,20-21H,5-6H2,1-2H3/t8-,9-,12-/m0/s1
InChIKeyRVUUIBHHNBNWKB-AUTRQRHGSA-N
MW321.30 g/mol
LogP0.69
Rot. Bonds3

About (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol

(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol (PubChem CID 171557903) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
PubChem CID171557903
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
SMILESCC(C)N1C[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H18F3N3O3/c1-7(2)19-5-8(20)12(21)9(6-19)22-11-4-17-3-10(18-11)13(14,15)16/h3-4,7-9,12,20-21H,5-6H2,1-2H3/t8-,9-,12-/m0/s1
InChIKeyRVUUIBHHNBNWKB-AUTRQRHGSA-N
XLogP0.69
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde
CID 134495378
2-(1-Methylpiperidin-3-yl)oxy-5-(trifluoromethyl)pyrazine
CID 134503326
2-[(3R)-1-methylpiperidin-3-yl]oxy-5-(trifluoromethyl)pyrazine
CID 134503445
N-ethyl-N-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]oxyhexan-3-amine
CID 139504446
2-[(2S,3R)-2-methylpiperidin-3-yl]oxy-5-(trifluoromethyl)pyrazine
CID 141419453
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556571
(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556703
(2R,3S,4S,5S)-5-[6-(fluoromethyl)pyrazin-2-yl]oxy-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171557128
(3S,4S,5S)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557144
(2R,3S,4S,5S)-2-(hydroxymethyl)-1-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557324
1-Propan-2-ylpiperidine-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite
CID 171557425
(3S,4S,5S)-5-[6-(1,1-difluoroethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171558092

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
The IUPAC name of (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol (CID 171557903) is (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol.
What is the SMILES notation for (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
The canonical SMILES for (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol is CC(C)N1C[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
The InChIKey is RVUUIBHHNBNWKB-AUTRQRHGSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-7(2)19-5-8(20)12(21)9(6-19)22-11-4-17-3-10(18-11)13(14,15)16/h3-4,7-9,12,20-21H,5-6H2,1-2H3/t8-,9-,12-/m0/s1.
What are the key properties of (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol has a molecular weight of 321.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol is sourced from PubChem (CID 171557903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).