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

C19H21F3N2O4 — CID 171557219

IUPAC(2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC[C@H]1O[C@H](CCc2ccncc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21F3N2O4/c1-11-16(25)17(26)18(13(27-11)6-5-12-7-9-23-10-8-12)28-15-4-2-3-14(24-15)19(20,21)22/h2-4,7-11,13,16-18,25-26H,5-6H2,1H3/t11-,13-,16+,17+,18+/m1/s1
InChIKeyCBMIMHYFEWMZHP-NWVCDLTISA-N
MW398.38 g/mol
LogP2.38
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557219) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557219
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name(2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC[C@H]1O[C@H](CCc2ccncc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21F3N2O4/c1-11-16(25)17(26)18(13(27-11)6-5-12-7-9-23-10-8-12)28-15-4-2-3-14(24-15)19(20,21)22/h2-4,7-11,13,16-18,25-26H,5-6H2,1H3/t11-,13-,16+,17+,18+/m1/s1
InChIKeyCBMIMHYFEWMZHP-NWVCDLTISA-N
XLogP2.38
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

US10155760, Example 194
CID 118420039
(2S)-1-[5-[2-(difluoromethyl)pyridin-4-yl]-3-methylpyridin-2-yl]oxy-2,4-dimethylpentan-2-amine
CID 118429836
US10155760, Example 199
CID 118429986
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol
CID 110145959
(2R)-2-[[3-fluoro-6-(6-propan-2-yloxy-3-pyridinyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312597
4-[[5-Fluoro-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 92044535
US10155760, Example 178
CID 118429840
US10155760, Example 221
CID 118429845
US10155760, Example 203
CID 118429846
Ethanol, 2-(4-[2,2':6',2''-terpyridin]-4'-ylphenoxy)-
CID 368990
2-(3-Pyridin-2-ylpropoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 155545788
5-(4-Tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine
CID 155559786

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557219) is (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is C[C@H]1O[C@H](CCc2ccncc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is CBMIMHYFEWMZHP-NWVCDLTISA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-11-16(25)17(26)18(13(27-11)6-5-12-7-9-23-10-8-12)28-15-4-2-3-14(24-15)19(20,21)22/h2-4,7-11,13,16-18,25-26H,5-6H2,1H3/t11-,13-,16+,17+,18+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 398.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).