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

C25H32F3NO5 — CID 123502349

IUPAC2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol
SMILESOCC1C(O)C(O)C(O)CN1CCCCCOCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H32F3NO5/c26-25(27,28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-34-13-3-1-2-12-29-14-22(31)24(33)23(32)21(29)15-30/h4-11,21-24,30-33H,1-3,12-16H2
InChIKeyOKDRGJWUVVWQBR-UHFFFAOYSA-N
MW483.53 g/mol
LogP2.82
Rot. Bonds10

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

2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 123502349) has the molecular formula C25H32F3NO5 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol
PubChem CID123502349
Molecular FormulaC25H32F3NO5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol
SMILESOCC1C(O)C(O)C(O)CN1CCCCCOCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H32F3NO5/c26-25(27,28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-34-13-3-1-2-12-29-14-22(31)24(33)23(32)21(29)15-30/h4-11,21-24,30-33H,1-3,12-16H2
InChIKeyOKDRGJWUVVWQBR-UHFFFAOYSA-N
XLogP2.82
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.82
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 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol (CID 123502349) is 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol is OCC1C(O)C(O)C(O)CN1CCCCCOCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is OKDRGJWUVVWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO5/c26-25(27,28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-34-13-3-1-2-12-29-14-22(31)24(33)23(32)21(29)15-30/h4-11,21-24,30-33H,1-3,12-16H2.
What are the key properties of 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 483.53 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 123502349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).