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

C24H31F2NO5 — CID 118411077

IUPAC(2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31F2NO5/c25-24(26,16-27-13-21(29)23(31)22(30)20(27)14-28)11-4-12-32-15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,20-23,28-31H,4,11-16H2/t20-,21+,22-,23-/m1/s1
InChIKeyBMDCVDRGQXCITF-KAOXLYBCSA-N
MW451.51 g/mol
LogP2.04
Rot. Bonds10

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

(2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118411077) has the molecular formula C24H31F2NO5 and a molecular weight of 451.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118411077
Molecular FormulaC24H31F2NO5
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Name(2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31F2NO5/c25-24(26,16-27-13-21(29)23(31)22(30)20(27)14-28)11-4-12-32-15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,20-23,28-31H,4,11-16H2/t20-,21+,22-,23-/m1/s1
InChIKeyBMDCVDRGQXCITF-KAOXLYBCSA-N
XLogP2.04
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118411077) is (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is BMDCVDRGQXCITF-KAOXLYBCSA-N. The full InChI is InChI=1S/C24H31F2NO5/c25-24(26,16-27-13-21(29)23(31)22(30)20(27)14-28)11-4-12-32-15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,20-23,28-31H,4,11-16H2/t20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 451.51 g/mol, XLogP of 2.04, 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-[2,2-difluoro-5-[(4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118411077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).