2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol

C16H22F3NO5 — CID 171558350

IUPAC2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CO
InChIInChI=1S/C16H22F3NO5/c1-9-10(7-21)23-8-11(14(9)25-15(2,3)22)24-13-6-4-5-12(20-13)16(17,18)19/h4-6,9-11,14,21-22H,7-8H2,1-3H3/t9-,10+,11-,14-/m0/s1
InChIKeyVZRHUDVBYHLQFQ-MIJXAVMKSA-N
MW365.35 g/mol
LogP1.99
Rot. Bonds5

About 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol

2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol (PubChem CID 171558350) has the molecular formula C16H22F3NO5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol
PubChem CID171558350
Molecular FormulaC16H22F3NO5
Molecular Weight365.35 g/mol
Exact Mass365.15
IUPAC Name2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CO
InChIInChI=1S/C16H22F3NO5/c1-9-10(7-21)23-8-11(14(9)25-15(2,3)22)24-13-6-4-5-12(20-13)16(17,18)19/h4-6,9-11,14,21-22H,7-8H2,1-3H3/t9-,10+,11-,14-/m0/s1
InChIKeyVZRHUDVBYHLQFQ-MIJXAVMKSA-N
XLogP1.99
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(R)-6-((6-(trifluoromethyl)pyridin-2-yl)oxy)hexane-1,4-diyl diacetate
CID 168011254
2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
2-methyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridine
CID 99842312
2-(beta-D-Glucopyranosyloxy)-3-(3-fluoro-4-methylbenzyl)-4,6-dimethylpyridine
CID 9931218
2-[2-(2-Methoxyethoxy)ethoxy]-6-methyl-4-(trifluoromethyl)pyridine
CID 23380548
2-(2-Butoxyethoxy)-6-methyl-4-(trifluoromethyl)pyridine
CID 23380550
2-Methyl-6-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine
CID 23380555
2-Methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(trifluoromethyl)pyridine
CID 23380581
2-Methyl-6-(oxolan-2-ylmethoxy)-4-(trifluoromethyl)pyridine
CID 23380589
2-Methyl-6-(oxan-2-ylmethoxy)-4-(trifluoromethyl)pyridine
CID 23380590
[2-Methyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanol
CID 67508513
butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 69043741

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol (CID 171558350) is 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol is C[C@@H]1[C@H](OC(C)(C)O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CO.
What is the InChIKey of 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol?
The InChIKey is VZRHUDVBYHLQFQ-MIJXAVMKSA-N. The full InChI is InChI=1S/C16H22F3NO5/c1-9-10(7-21)23-8-11(14(9)25-15(2,3)22)24-13-6-4-5-12(20-13)16(17,18)19/h4-6,9-11,14,21-22H,7-8H2,1-3H3/t9-,10+,11-,14-/m0/s1.
What are the key properties of 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol?
2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol has a molecular weight of 365.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol is sourced from PubChem (CID 171558350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).