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

C13H23F3N2O3 — CID 166834173

IUPAC(3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCN(CC(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C13H23F3N2O3/c14-13(15,16)8-17-3-1-9(2-4-17)5-18-6-10(19)12(21)11(20)7-18/h9-12,19-21H,1-8H2/t10-,11+,12?
InChIKeyZTKATLBQAHIPHR-FOSCPWQOSA-N
MW312.33 g/mol
LogP-0.34
Rot. Bonds3

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

(3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol (PubChem CID 166834173) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol
PubChem CID166834173
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name(3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCN(CC(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C13H23F3N2O3/c14-13(15,16)8-17-3-1-9(2-4-17)5-18-6-10(19)12(21)11(20)7-18/h9-12,19-21H,1-8H2/t10-,11+,12?
InChIKeyZTKATLBQAHIPHR-FOSCPWQOSA-N
XLogP-0.34
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol (CID 166834173) is (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CC2CCN(CC(F)(F)F)CC2)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is ZTKATLBQAHIPHR-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c14-13(15,16)8-17-3-1-9(2-4-17)5-18-6-10(19)12(21)11(20)7-18/h9-12,19-21H,1-8H2/t10-,11+,12?.
What are the key properties of (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 312.33 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).