(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol

C15H20F3NO4 — CID 118911803

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO4/c16-15(17,18)5-9-1-3-10(4-2-9)6-19-7-12(21)14(23)13(22)11(19)8-20/h1-4,11-14,20-23H,5-8H2/t11-,12+,13-,14-/m1/s1
InChIKeyVMMWZOADMRGPER-XJFOESAGSA-N
MW335.32 g/mol
LogP0.05
Rot. Bonds4

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol (PubChem CID 118911803) has the molecular formula C15H20F3NO4 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol
PubChem CID118911803
Molecular FormulaC15H20F3NO4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO4/c16-15(17,18)5-9-1-3-10(4-2-9)6-19-7-12(21)14(23)13(22)11(19)8-20/h1-4,11-14,20-23H,5-8H2/t11-,12+,13-,14-/m1/s1
InChIKeyVMMWZOADMRGPER-XJFOESAGSA-N
XLogP0.05
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol (CID 118911803) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CC(F)(F)F)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol?
The InChIKey is VMMWZOADMRGPER-XJFOESAGSA-N. The full InChI is InChI=1S/C15H20F3NO4/c16-15(17,18)5-9-1-3-10(4-2-9)6-19-7-12(21)14(23)13(22)11(19)8-20/h1-4,11-14,20-23H,5-8H2/t11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol has a molecular weight of 335.32 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118911803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).