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

C15H22F3NO4 — CID 162620780

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol
SMILESCC1(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C15H22F3NO4/c1-14(4-2-9(3-5-14)15(16,17)18)8-19-6-11(21)13(23)12(22)10(19)7-20/h2-4,10-13,20-23H,5-8H2,1H3/t10-,11+,12-,13-,14?/m1/s1
InChIKeyNATGMDRNPBRKPW-DYPLGBCKSA-N
MW337.34 g/mol
LogP0.20
Rot. Bonds3

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol (PubChem CID 162620780) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol
PubChem CID162620780
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol
SMILESCC1(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C15H22F3NO4/c1-14(4-2-9(3-5-14)15(16,17)18)8-19-6-11(21)13(23)12(22)10(19)7-20/h2-4,10-13,20-23H,5-8H2,1H3/t10-,11+,12-,13-,14?/m1/s1
InChIKeyNATGMDRNPBRKPW-DYPLGBCKSA-N
XLogP0.20
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol (CID 162620780) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol is CC1(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C=CC(C(F)(F)F)=CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is NATGMDRNPBRKPW-DYPLGBCKSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-14(4-2-9(3-5-14)15(16,17)18)8-19-6-11(21)13(23)12(22)10(19)7-20/h2-4,10-13,20-23H,5-8H2,1H3/t10-,11+,12-,13-,14?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 337.34 g/mol, XLogP of 0.20, 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-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 162620780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).