2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C19H23F3N2O3S — CID 127022807

IUPAC2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2OS.C2HF3O2/c1-20-16-7-9-19(13-17-18-8-10-21-17)12-15(16)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,8,10,15-16H,7,9,11-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyZADOYMNDCRPGNJ-IDVLALEDSA-N
MW416.47 g/mol
LogP3.86
Rot. Bonds5

About 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 127022807) has the molecular formula C19H23F3N2O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID127022807
Molecular FormulaC19H23F3N2O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC Name2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2OS.C2HF3O2/c1-20-16-7-9-19(13-17-18-8-10-21-17)12-15(16)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,8,10,15-16H,7,9,11-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyZADOYMNDCRPGNJ-IDVLALEDSA-N
XLogP3.86
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 127022807) is 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZADOYMNDCRPGNJ-IDVLALEDSA-N. The full InChI is InChI=1S/C17H22N2OS.C2HF3O2/c1-20-16-7-9-19(13-17-18-8-10-21-17)12-15(16)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,8,10,15-16H,7,9,11-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 416.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).