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

C25H34FNO5 — CID 118411092

IUPAC(2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1CF
InChIInChI=1S/C25H34FNO5/c26-14-21-13-19(18-7-3-1-4-8-18)9-10-20(21)17-32-12-6-2-5-11-27-15-23(29)25(31)24(30)22(27)16-28/h1,3-4,7-10,13,22-25,28-31H,2,5-6,11-12,14-17H2/t22-,23-,24+,25+/m0/s1
InChIKeyOQNUOGZWINIIQD-CXSMSNRLSA-N
MW447.55 g/mol
LogP2.27
Rot. Bonds11

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

(2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118411092) has the molecular formula C25H34FNO5 and a molecular weight of 447.55 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118411092
Molecular FormulaC25H34FNO5
Molecular Weight447.55 g/mol
Exact Mass447.24
IUPAC Name(2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1CF
InChIInChI=1S/C25H34FNO5/c26-14-21-13-19(18-7-3-1-4-8-18)9-10-20(21)17-32-12-6-2-5-11-27-15-23(29)25(31)24(30)22(27)16-28/h1,3-4,7-10,13,22-25,28-31H,2,5-6,11-12,14-17H2/t22-,23-,24+,25+/m0/s1
InChIKeyOQNUOGZWINIIQD-CXSMSNRLSA-N
XLogP2.27
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.27
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 (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118411092) is (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-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)CN1CCCCCOCc1ccc(-c2ccccc2)cc1CF.
What is the InChIKey of (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is OQNUOGZWINIIQD-CXSMSNRLSA-N. The full InChI is InChI=1S/C25H34FNO5/c26-14-21-13-19(18-7-3-1-4-8-18)9-10-20(21)17-32-12-6-2-5-11-27-15-23(29)25(31)24(30)22(27)16-28/h1,3-4,7-10,13,22-25,28-31H,2,5-6,11-12,14-17H2/t22-,23-,24+,25+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 447.55 g/mol, XLogP of 2.27, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118411092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).