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

C15H22F3N3O3 — CID 178008432

IUPAC(2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
SMILESCC(C)C[C@@H]1[C@H](O)[C@H](O)[C@@H](Oc2cncc(C(F)(F)F)n2)CN1C
InChIInChI=1S/C15H22F3N3O3/c1-8(2)4-9-13(22)14(23)10(7-21(9)3)24-12-6-19-5-11(20-12)15(16,17)18/h5-6,8-10,13-14,22-23H,4,7H2,1-3H3/t9-,10+,13+,14-/m1/s1
InChIKeyVYTPREXWGWGXFL-XXSPCDMZSA-N
MW349.35 g/mol
LogP1.32
Rot. Bonds4

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

(2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol (PubChem CID 178008432) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
PubChem CID178008432
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name(2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
SMILESCC(C)C[C@@H]1[C@H](O)[C@H](O)[C@@H](Oc2cncc(C(F)(F)F)n2)CN1C
InChIInChI=1S/C15H22F3N3O3/c1-8(2)4-9-13(22)14(23)10(7-21(9)3)24-12-6-19-5-11(20-12)15(16,17)18/h5-6,8-10,13-14,22-23H,4,7H2,1-3H3/t9-,10+,13+,14-/m1/s1
InChIKeyVYTPREXWGWGXFL-XXSPCDMZSA-N
XLogP1.32
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558199
(2R,3R,4S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfonyloxane-3,4-diol
CID 178007798
(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 178007687
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557927
(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557409
(3S,4S,5S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171558396
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253
1-(3,4-dihydroxypiperidin-1-yl)-2-methylbutan-1-one;6-(trifluoromethyl)pyrazin-2-amine
CID 178007692
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
CID 171558262

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol (CID 178008432) is (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol is CC(C)C[C@@H]1[C@H](O)[C@H](O)[C@@H](Oc2cncc(C(F)(F)F)n2)CN1C.
What is the InChIKey of (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
The InChIKey is VYTPREXWGWGXFL-XXSPCDMZSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-8(2)4-9-13(22)14(23)10(7-21(9)3)24-12-6-19-5-11(20-12)15(16,17)18/h5-6,8-10,13-14,22-23H,4,7H2,1-3H3/t9-,10+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol?
(2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol has a molecular weight of 349.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol is sourced from PubChem (CID 178008432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).