lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol

C23H27F3LiN3O5-2 — CID 171556560

IUPAClithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol
SMILESO=[C-]CCCCC(=O)OCc1ccccc1.[CH2-][C@H](O)[C@H](O)[C@H]([CH2-])Nc1cncc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C13H15O3.C10H12F3N3O2.Li/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;1-5(9(18)6(2)17)15-8-4-14-3-7(16-8)10(11,12)13;/h1,3-4,7-8H,2,5-6,9,11H2;3-6,9,17-18H,1-2H2,(H,15,16);/q-1;-2;+1/t;5-,6-,9+;/m.0./s1
InChIKeyPEPXWQZUEWKQHW-VCIOMHECSA-N
MW489.42 g/mol
LogP0.07
Rot. Bonds11

About lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol

lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol (PubChem CID 171556560) has the molecular formula C23H27F3LiN3O5-2 and a molecular weight of 489.42 g/mol. Its IUPAC name is lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol.

Molecular Properties

Compound Namelithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol
PubChem CID171556560
Molecular FormulaC23H27F3LiN3O5-2
Molecular Weight489.42 g/mol
Exact Mass489.21
IUPAC Namelithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol
SMILESO=[C-]CCCCC(=O)OCc1ccccc1.[CH2-][C@H](O)[C@H](O)[C@H]([CH2-])Nc1cncc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C13H15O3.C10H12F3N3O2.Li/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;1-5(9(18)6(2)17)15-8-4-14-3-7(16-8)10(11,12)13;/h1,3-4,7-8H,2,5-6,9,11H2;3-6,9,17-18H,1-2H2,(H,15,16);/q-1;-2;+1/t;5-,6-,9+;/m.0./s1
InChIKeyPEPXWQZUEWKQHW-VCIOMHECSA-N
XLogP0.07
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol with MolForge

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Related Compounds

Benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69414793
Benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69415634
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 167221983
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583
(2R,3R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-3-ol
CID 171556816
(3S,4R,5R,6R)-6-benzyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556903
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]propanoic acid
CID 171556974
4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid
CID 171557157
benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 171557182
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-phenylethenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557278
benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate
CID 171557292
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde
CID 171557311

Frequently Asked Questions

What is the IUPAC name of lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol?
The IUPAC name of lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol (CID 171556560) is lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol.
What is the SMILES notation for lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol?
The canonical SMILES for lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol is O=[C-]CCCCC(=O)OCc1ccccc1.[CH2-][C@H](O)[C@H](O)[C@H]([CH2-])Nc1cncc(C(F)(F)F)n1.[Li+].
What is the InChIKey of lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol?
The InChIKey is PEPXWQZUEWKQHW-VCIOMHECSA-N. The full InChI is InChI=1S/C13H15O3.C10H12F3N3O2.Li/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;1-5(9(18)6(2)17)15-8-4-14-3-7(16-8)10(11,12)13;/h1,3-4,7-8H,2,5-6,9,11H2;3-6,9,17-18H,1-2H2,(H,15,16);/q-1;-2;+1/t;5-,6-,9+;/m.0./s1.
What are the key properties of lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol?
lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol has a molecular weight of 489.42 g/mol, XLogP of 0.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol is sourced from PubChem (CID 171556560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).