1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one

C16H19F3N2O5 — CID 171557849

IUPAC1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19F3N2O5/c17-16(18,19)11-3-1-4-12(20-11)26-10-8-25-9(14(23)15(10)24)7-21-6-2-5-13(21)22/h1,3-4,9-10,14-15,23-24H,2,5-8H2/t9-,10+,14+,15-/m1/s1
InChIKeyHCRUMIKCPFMFLZ-KTJYFRGRSA-N
MW376.33 g/mol
LogP0.59
Rot. Bonds4

About 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one

1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one (PubChem CID 171557849) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one
PubChem CID171557849
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19F3N2O5/c17-16(18,19)11-3-1-4-12(20-11)26-10-8-25-9(14(23)15(10)24)7-21-6-2-5-13(21)22/h1,3-4,9-10,14-15,23-24H,2,5-8H2/t9-,10+,14+,15-/m1/s1
InChIKeyHCRUMIKCPFMFLZ-KTJYFRGRSA-N
XLogP0.59
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
CID 139052321
1-(2-{4-[(6-Methylpyridin-2-YL)oxy]piperidin-1-YL}-2-oxoethyl)pyrrolidine-2,5-dione
CID 71799590
1-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
CID 86782663
3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 129417643
4-[[4-[(2-Oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 69673124
1-[(7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4,4,4-trifluorobutan-1-one
CID 71547984
1-[(7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one
CID 71547985
(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 89466030
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[6-(difluoromethyl)pyridin-2-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 135252279
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 147782184
(3S)-3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 156539855
3-[[4-Iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 156539857

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one (CID 171557849) is 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one is O=C1CCCN1C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is HCRUMIKCPFMFLZ-KTJYFRGRSA-N. The full InChI is InChI=1S/C16H19F3N2O5/c17-16(18,19)11-3-1-4-12(20-11)26-10-8-25-9(14(23)15(10)24)7-21-6-2-5-13(21)22/h1,3-4,9-10,14-15,23-24H,2,5-8H2/t9-,10+,14+,15-/m1/s1.
What are the key properties of 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one?
1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 376.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171557849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).