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

C25H32F3NO4 — CID 138510998

IUPAC(2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol
SMILESOC[C@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C25H32F3NO4/c26-25(27,28)21-15-19(18-7-3-1-4-8-18)9-10-20(21)17-33-14-6-2-5-12-29-13-11-23(31)24(32)22(29)16-30/h1,3-4,7-10,15,22-24,30-32H,2,5-6,11-14,16-17H2/t22-,23+,24+/m0/s1
InChIKeyMAQPFFPVSQDYLU-RBZQAINGSA-N
MW467.53 g/mol
LogP3.85
Rot. Bonds10

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

(2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol (PubChem CID 138510998) has the molecular formula C25H32F3NO4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol
PubChem CID138510998
Molecular FormulaC25H32F3NO4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name(2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol
SMILESOC[C@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C25H32F3NO4/c26-25(27,28)21-15-19(18-7-3-1-4-8-18)9-10-20(21)17-33-14-6-2-5-12-29-13-11-23(31)24(32)22(29)16-30/h1,3-4,7-10,15,22-24,30-32H,2,5-6,11-14,16-17H2/t22-,23+,24+/m0/s1
InChIKeyMAQPFFPVSQDYLU-RBZQAINGSA-N
XLogP3.85
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol?
The IUPAC name of (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol (CID 138510998) is (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol.
What is the SMILES notation for (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol?
The canonical SMILES for (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol is OC[C@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol?
The InChIKey is MAQPFFPVSQDYLU-RBZQAINGSA-N. The full InChI is InChI=1S/C25H32F3NO4/c26-25(27,28)21-15-19(18-7-3-1-4-8-18)9-10-20(21)17-33-14-6-2-5-12-29-13-11-23(31)24(32)22(29)16-30/h1,3-4,7-10,15,22-24,30-32H,2,5-6,11-14,16-17H2/t22-,23+,24+/m0/s1.
What are the key properties of (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol?
(2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol has a molecular weight of 467.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4-diol is sourced from PubChem (CID 138510998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).