(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C17H17F3N2O5 — CID 171557783

IUPAC(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-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]1COc1ccncc1
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)13-2-1-3-14(22-13)27-12-9-26-11(15(23)16(12)24)8-25-10-4-6-21-7-5-10/h1-7,11-12,15-16,23-24H,8-9H2/t11-,12+,15+,16-/m1/s1
InChIKeyYMMAHLDJVRYEIN-GUYJKWIASA-N
MW386.33 g/mol
LogP1.44
Rot. Bonds5

About (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557783) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557783
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Name(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-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]1COc1ccncc1
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)13-2-1-3-14(22-13)27-12-9-26-11(15(23)16(12)24)8-25-10-4-6-21-7-5-10/h1-7,11-12,15-16,23-24H,8-9H2/t11-,12+,15+,16-/m1/s1
InChIKeyYMMAHLDJVRYEIN-GUYJKWIASA-N
XLogP1.44
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557783) is (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-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]1COc1ccncc1.
What is the InChIKey of (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is YMMAHLDJVRYEIN-GUYJKWIASA-N. The full InChI is InChI=1S/C17H17F3N2O5/c18-17(19,20)13-2-1-3-14(22-13)27-12-9-26-11(15(23)16(12)24)8-25-10-4-6-21-7-5-10/h1-7,11-12,15-16,23-24H,8-9H2/t11-,12+,15+,16-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 386.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).