4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole

C20H19F3N2S — CID 174498470

IUPAC4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(CC2CCN(c3cccc4scnc34)CC2)c1
InChIInChI=1S/C20H19F3N2S/c21-20(22,23)16-4-1-3-15(12-16)11-14-7-9-25(10-8-14)17-5-2-6-18-19(17)24-13-26-18/h1-6,12-14H,7-11H2
InChIKeyCOMOKKLIHJRUQZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.77
Rot. Bonds3

About 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole

4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174498470) has the molecular formula C20H19F3N2S and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174498470
Molecular FormulaC20H19F3N2S
Molecular Weight376.45 g/mol
Exact Mass376.12
IUPAC Name4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(CC2CCN(c3cccc4scnc34)CC2)c1
InChIInChI=1S/C20H19F3N2S/c21-20(22,23)16-4-1-3-15(12-16)11-14-7-9-25(10-8-14)17-5-2-6-18-19(17)24-13-26-18/h1-6,12-14H,7-11H2
InChIKeyCOMOKKLIHJRUQZ-UHFFFAOYSA-N
XLogP5.77
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole (CID 174498470) is 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole is FC(F)(F)c1cccc(CC2CCN(c3cccc4scnc34)CC2)c1.
What is the InChIKey of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is COMOKKLIHJRUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2S/c21-20(22,23)16-4-1-3-15(12-16)11-14-7-9-25(10-8-14)17-5-2-6-18-19(17)24-13-26-18/h1-6,12-14H,7-11H2.
What are the key properties of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 376.45 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).