(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C20H24F3N3O5 — CID 171557927

IUPAC(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESCC(C)Cc1cnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C20H24F3N3O5/c1-11(2)6-12-7-24-19(25-8-12)30-9-13-17(27)18(28)14(10-29-13)31-16-5-3-4-15(26-16)20(21,22)23/h3-5,7-8,11,13-14,17-18,27-28H,6,9-10H2,1-2H3/t13-,14+,17+,18-/m1/s1
InChIKeyUWEUMQYDXGIHFN-IDCJVQTKSA-N
MW443.42 g/mol
LogP2.04
Rot. Bonds7

About (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557927) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557927
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESCC(C)Cc1cnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C20H24F3N3O5/c1-11(2)6-12-7-24-19(25-8-12)30-9-13-17(27)18(28)14(10-29-13)31-16-5-3-4-15(26-16)20(21,22)23/h3-5,7-8,11,13-14,17-18,27-28H,6,9-10H2,1-2H3/t13-,14+,17+,18-/m1/s1
InChIKeyUWEUMQYDXGIHFN-IDCJVQTKSA-N
XLogP2.04
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557409
(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 178007687
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 138394701
2-(pyrazin-2-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558546
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
(2R,3S,4S,5S)-1-methyl-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 178008432
(2R,3R,4S,5R,6S)-2-methyl-6-pyridin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558349
2-(aminomethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558141
(2R,3R,4S,5S)-2-ethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171558503
(2R)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine
CID 99983296
3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
CID 135265126

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557927) is (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is CC(C)Cc1cnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1.
What is the InChIKey of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is UWEUMQYDXGIHFN-IDCJVQTKSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-11(2)6-12-7-24-19(25-8-12)30-9-13-17(27)18(28)14(10-29-13)31-16-5-3-4-15(26-16)20(21,22)23/h3-5,7-8,11,13-14,17-18,27-28H,6,9-10H2,1-2H3/t13-,14+,17+,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 443.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).