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

C23H31FN2O5 — CID 118411081

IUPAC(2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccnc(F)c2)cc1
InChIInChI=1S/C23H31FN2O5/c24-21-12-18(8-9-25-21)17-6-4-16(5-7-17)15-31-11-3-1-2-10-26-13-20(28)23(30)22(29)19(26)14-27/h4-9,12,19-20,22-23,27-30H,1-3,10-11,13-15H2/t19-,20+,22-,23-/m1/s1
InChIKeyJTKFISWXXXQDSQ-IRMYBRCSSA-N
MW434.51 g/mol
LogP1.33
Rot. Bonds10

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

(2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118411081) has the molecular formula C23H31FN2O5 and a molecular weight of 434.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118411081
Molecular FormulaC23H31FN2O5
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Name(2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccnc(F)c2)cc1
InChIInChI=1S/C23H31FN2O5/c24-21-12-18(8-9-25-21)17-6-4-16(5-7-17)15-31-11-3-1-2-10-26-13-20(28)23(30)22(29)19(26)14-27/h4-9,12,19-20,22-23,27-30H,1-3,10-11,13-15H2/t19-,20+,22-,23-/m1/s1
InChIKeyJTKFISWXXXQDSQ-IRMYBRCSSA-N
XLogP1.33
TPSA106.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118411081) is (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)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(-c2ccnc(F)c2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is JTKFISWXXXQDSQ-IRMYBRCSSA-N. The full InChI is InChI=1S/C23H31FN2O5/c24-21-12-18(8-9-25-21)17-6-4-16(5-7-17)15-31-11-3-1-2-10-26-13-20(28)23(30)22(29)19(26)14-27/h4-9,12,19-20,22-23,27-30H,1-3,10-11,13-15H2/t19-,20+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 434.51 g/mol, XLogP of 1.33, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118411081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).