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

C14H18F3NO4 — CID 15604575

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO4/c15-14(16,17)9-3-1-8(2-4-9)5-18-6-11(20)13(22)12(21)10(18)7-19/h1-4,10-13,19-22H,5-7H2/t10-,11+,12-,13-/m1/s1
InChIKeyXCYZSZRHTNUDKE-YVECIDJPSA-N
MW321.30 g/mol
LogP-0.04
Rot. Bonds3

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol (PubChem CID 15604575) has the molecular formula C14H18F3NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol
PubChem CID15604575
Molecular FormulaC14H18F3NO4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO4/c15-14(16,17)9-3-1-8(2-4-9)5-18-6-11(20)13(22)12(21)10(18)7-19/h1-4,10-13,19-22H,5-7H2/t10-,11+,12-,13-/m1/s1
InChIKeyXCYZSZRHTNUDKE-YVECIDJPSA-N
XLogP-0.04
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 5-0.04
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-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol (CID 15604575) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol?
The InChIKey is XCYZSZRHTNUDKE-YVECIDJPSA-N. The full InChI is InChI=1S/C14H18F3NO4/c15-14(16,17)9-3-1-8(2-4-9)5-18-6-11(20)13(22)12(21)10(18)7-19/h1-4,10-13,19-22H,5-7H2/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol has a molecular weight of 321.30 g/mol, XLogP of -0.04, 3 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-(trifluoromethyl)phenyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 15604575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).