(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C16H21F3N2O4 — CID 171557409

IUPAC(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCCC1
InChIInChI=1S/C16H21F3N2O4/c17-16(18,19)12-4-3-5-13(20-12)25-11-9-24-10(14(22)15(11)23)8-21-6-1-2-7-21/h3-5,10-11,14-15,22-23H,1-2,6-9H2/t10-,11+,14+,15-/m1/s1
InChIKeyHMSMVQCFKARKHD-FDRIWYBQSA-N
MW362.35 g/mol
LogP1.06
Rot. Bonds4

About (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557409) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557409
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Name(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCCC1
InChIInChI=1S/C16H21F3N2O4/c17-16(18,19)12-4-3-5-13(20-12)25-11-9-24-10(14(22)15(11)23)8-21-6-1-2-7-21/h3-5,10-11,14-15,22-23H,1-2,6-9H2/t10-,11+,14+,15-/m1/s1
InChIKeyHMSMVQCFKARKHD-FDRIWYBQSA-N
XLogP1.06
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171557809
(2R,3R,4S,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557180
(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,4R,5S)-2-(azepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556588
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 138394701
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557471
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557931
2-(aminomethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558141
(3S,4S,5S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171558396
2-(pyrazin-2-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558546
(2R,3R,4S,5S)-2-ethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171558503
(3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 178008364

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557409) is (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCCC1.
What is the InChIKey of (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is HMSMVQCFKARKHD-FDRIWYBQSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c17-16(18,19)12-4-3-5-13(20-12)25-11-9-24-10(14(22)15(11)23)8-21-6-1-2-7-21/h3-5,10-11,14-15,22-23H,1-2,6-9H2/t10-,11+,14+,15-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 362.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).