(2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C17H25F2NO4 — CID 157039772

IUPAC(2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC(C)c1cc(F)c(CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c(F)c1
InChIInChI=1S/C17H25F2NO4/c1-9(2)10-5-12(18)11(13(19)6-10)3-4-20-7-15(22)17(24)16(23)14(20)8-21/h5-6,9,14-17,21-24H,3-4,7-8H2,1-2H3/t14-,15+,16-,17-/m1/s1
InChIKeyYEKUTNGDOVMSBC-YYIAUSFCSA-N
MW345.39 g/mol
LogP0.39
Rot. Bonds5

About (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039772) has the molecular formula C17H25F2NO4 and a molecular weight of 345.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039772
Molecular FormulaC17H25F2NO4
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name(2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC(C)c1cc(F)c(CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c(F)c1
InChIInChI=1S/C17H25F2NO4/c1-9(2)10-5-12(18)11(13(19)6-10)3-4-20-7-15(22)17(24)16(23)14(20)8-21/h5-6,9,14-17,21-24H,3-4,7-8H2,1-2H3/t14-,15+,16-,17-/m1/s1
InChIKeyYEKUTNGDOVMSBC-YYIAUSFCSA-N
XLogP0.39
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039582
(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 155286685
(2S,3R,4R,5S)-1-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039654
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039442
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol
CID 157039383
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3R,4R,5S)-2-(hydroxymethyl)-1-(5-trimethylsilylhexyl)piperidine-3,4,5-triol
CID 173332684
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 503975
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039772) is (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CC(C)c1cc(F)c(CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c(F)c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is YEKUTNGDOVMSBC-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H25F2NO4/c1-9(2)10-5-12(18)11(13(19)6-10)3-4-20-7-15(22)17(24)16(23)14(20)8-21/h5-6,9,14-17,21-24H,3-4,7-8H2,1-2H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 345.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-(2,6-difluoro-4-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).