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

C16H24F3N3O4S — CID 157039629

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCCN(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H24F3N3O4S/c17-16(18,19)12-8-27-15(20-12)21-3-1-2-9(4-21)5-22-6-11(24)14(26)13(25)10(22)7-23/h8-11,13-14,23-26H,1-7H2/t9-,10+,11+,13-,14-/m1/s1
InChIKeyXYQVCGGAXUAZEP-CAFXUDQZSA-N
MW411.45 g/mol
LogP0.14
Rot. Bonds4

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

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039629) has the molecular formula C16H24F3N3O4S and a molecular weight of 411.45 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039629
Molecular FormulaC16H24F3N3O4S
Molecular Weight411.45 g/mol
Exact Mass411.14
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCCN(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H24F3N3O4S/c17-16(18,19)12-8-27-15(20-12)21-3-1-2-9(4-21)5-22-6-11(24)14(26)13(25)10(22)7-23/h8-11,13-14,23-26H,1-7H2/t9-,10+,11+,13-,14-/m1/s1
InChIKeyXYQVCGGAXUAZEP-CAFXUDQZSA-N
XLogP0.14
TPSA100.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039074
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039464
2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 133365893
4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-ol
CID 133446751
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039631
N,2,2-trimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]propanamide
CID 163351231
N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]acetamide
CID 171327941
(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039353
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039844
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039716
1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-amine
CID 69066579
6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 133383794

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039629) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCCN(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is XYQVCGGAXUAZEP-CAFXUDQZSA-N. The full InChI is InChI=1S/C16H24F3N3O4S/c17-16(18,19)12-8-27-15(20-12)21-3-1-2-9(4-21)5-22-6-11(24)14(26)13(25)10(22)7-23/h8-11,13-14,23-26H,1-7H2/t9-,10+,11+,13-,14-/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 411.45 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).