(2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C24H32ClNO5 — CID 118719910

IUPAC(2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H32ClNO5/c25-20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-31-13-3-1-2-12-26-14-22(28)24(30)23(29)21(26)15-27/h4-11,21-24,27-30H,1-3,12-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyWHMRDWKWVDYZNI-UEQSERJNSA-N
MW449.98 g/mol
LogP2.45
Rot. Bonds10

About (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118719910) has the molecular formula C24H32ClNO5 and a molecular weight of 449.98 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118719910
Molecular FormulaC24H32ClNO5
Molecular Weight449.98 g/mol
Exact Mass449.20
IUPAC Name(2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H32ClNO5/c25-20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-31-13-3-1-2-12-26-14-22(28)24(30)23(29)21(26)15-27/h4-11,21-24,27-30H,1-3,12-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyWHMRDWKWVDYZNI-UEQSERJNSA-N
XLogP2.45
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nizubaglustat
CID 101882900
(2R)-1-[4,4-Difluoro-5-(1,1'-biphenyl-4-ylmethoxy)pentyl]-2alpha-(hydroxymethyl)piperidine-3beta,4alpha,5beta-triol
CID 101882899
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411068
(2S,3R,4R,5S)-1-[5-[(2-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411069
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411071
(2R,3R,4R,5S)-1-[5-[(2-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411072
(2R,3R,4R,5S)-1-(5-((2-Fluoro-[1,1'-biphenyl]-4-yl)methoxy)pentyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411074
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411108
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411149
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118719903
(2R,3R,4R,5S)-1-[5-[[4-(4-fluorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118719907
(2R,3R,4R,5S)-1-[5-[[4-(3-fluorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118719908

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118719910) is (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is WHMRDWKWVDYZNI-UEQSERJNSA-N. The full InChI is InChI=1S/C24H32ClNO5/c25-20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-31-13-3-1-2-12-26-14-22(28)24(30)23(29)21(26)15-27/h4-11,21-24,27-30H,1-3,12-16H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 449.98 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[5-[[4-(4-chlorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118719910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).