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

C16H24F3N3O3S — CID 155286629

IUPAC2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESCC1C(O)C(O)C(O)CN1C[C@@H]1CCCN(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H24F3N3O3S/c1-9-13(24)14(25)11(23)7-22(9)6-10-3-2-4-21(5-10)15-20-12(8-26-15)16(17,18)19/h8-11,13-14,23-25H,2-7H2,1H3/t9?,10-,11?,13?,14?/m1/s1
InChIKeyXSGVYWKSQODDDW-CNXDJRFOSA-N
MW395.45 g/mol
LogP1.17
Rot. Bonds3

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

2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 155286629) has the molecular formula C16H24F3N3O3S and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID155286629
Molecular FormulaC16H24F3N3O3S
Molecular Weight395.45 g/mol
Exact Mass395.15
IUPAC Name2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESCC1C(O)C(O)C(O)CN1C[C@@H]1CCCN(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H24F3N3O3S/c1-9-13(24)14(25)11(23)7-22(9)6-10-3-2-4-21(5-10)15-20-12(8-26-15)16(17,18)19/h8-11,13-14,23-25H,2-7H2,1H3/t9?,10-,11?,13?,14?/m1/s1
InChIKeyXSGVYWKSQODDDW-CNXDJRFOSA-N
XLogP1.17
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (CID 155286629) is 2-methyl-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 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is CC1C(O)C(O)C(O)CN1C[C@@H]1CCCN(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is XSGVYWKSQODDDW-CNXDJRFOSA-N. The full InChI is InChI=1S/C16H24F3N3O3S/c1-9-13(24)14(25)11(23)7-22(9)6-10-3-2-4-21(5-10)15-20-12(8-26-15)16(17,18)19/h8-11,13-14,23-25H,2-7H2,1H3/t9?,10-,11?,13?,14?/m1/s1.
What are the key properties of 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 395.45 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 155286629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).