lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide

C21H25F3LiN3O4-2 — CID 171556977

IUPAClithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide
SMILES[CH2-]CN(C[CH2-])C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.[Li+].[c-]1ccccn1
InChIInChI=1S/C16H21F3N2O4.C5H4N.Li/c1-3-21(4-2)8-10-14(22)15(23)11(9-24-10)25-13-7-5-6-12(20-13)16(17,18)19;1-2-4-6-5-3-1;/h5-7,10-11,14-15,22-23H,1-4,8-9H2;1-4H;/q-2;-1;+1/t10-,11+,14+,15-;;/m1../s1
InChIKeyZLPANYXDYUYMMG-HBQSKVEDSA-N
MW447.38 g/mol
LogP-1.18
Rot. Bonds6

About lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide

lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide (PubChem CID 171556977) has the molecular formula C21H25F3LiN3O4-2 and a molecular weight of 447.38 g/mol. Its IUPAC name is lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide.

Molecular Properties

Compound Namelithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide
PubChem CID171556977
Molecular FormulaC21H25F3LiN3O4-2
Molecular Weight447.38 g/mol
Exact Mass447.20
IUPAC Namelithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide
SMILES[CH2-]CN(C[CH2-])C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.[Li+].[c-]1ccccn1
InChIInChI=1S/C16H21F3N2O4.C5H4N.Li/c1-3-21(4-2)8-10-14(22)15(23)11(9-24-10)25-13-7-5-6-12(20-13)16(17,18)19;1-2-4-6-5-3-1;/h5-7,10-11,14-15,22-23H,1-4,8-9H2;1-4H;/q-2;-1;+1/t10-,11+,14+,15-;;/m1../s1
InChIKeyZLPANYXDYUYMMG-HBQSKVEDSA-N
XLogP-1.18
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide with MolForge

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Related Compounds

4-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 172433323
[(2S)-1-[[2-(1-methylpiperidin-4-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanol
CID 144912986
[1-[[2-(1-Methylpiperidin-4-yl)oxy-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanol
CID 166981926
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]acetamide
CID 171556615
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
(2R,3S,4S,5S)-5-[[6-(fluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171556871
lithium (2S,3S,4S)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]pentane-2,3-diol
CID 171556931
(2R,3R,4S,5R,6R)-2-methyl-6-(3-pyridazin-3-yloxyprop-1-ynyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556953
7-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 171556969
(2R,3R,4S,5R,6R)-2,6-dimethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557033

Frequently Asked Questions

What is the IUPAC name of lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide?
The IUPAC name of lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide (CID 171556977) is lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide.
What is the SMILES notation for lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide?
The canonical SMILES for lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide is [CH2-]CN(C[CH2-])C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.[Li+].[c-]1ccccn1.
What is the InChIKey of lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide?
The InChIKey is ZLPANYXDYUYMMG-HBQSKVEDSA-N. The full InChI is InChI=1S/C16H21F3N2O4.C5H4N.Li/c1-3-21(4-2)8-10-14(22)15(23)11(9-24-10)25-13-7-5-6-12(20-13)16(17,18)19;1-2-4-6-5-3-1;/h5-7,10-11,14-15,22-23H,1-4,8-9H2;1-4H;/q-2;-1;+1/t10-,11+,14+,15-;;/m1../s1.
What are the key properties of lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide?
lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide has a molecular weight of 447.38 g/mol, XLogP of -1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide is sourced from PubChem (CID 171556977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).