4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole

C20H19F3N2S — CID 174513014

IUPAC4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccccc1CC1CCN(c2cccc3scnc23)CC1
InChIInChI=1S/C20H19F3N2S/c21-20(22,23)16-5-2-1-4-15(16)12-14-8-10-25(11-9-14)17-6-3-7-18-19(17)24-13-26-18/h1-7,13-14H,8-12H2
InChIKeyRDQUOMJCOLCZOT-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.77
Rot. Bonds3

About 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole

4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174513014) has the molecular formula C20H19F3N2S and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174513014
Molecular FormulaC20H19F3N2S
Molecular Weight376.45 g/mol
Exact Mass376.12
IUPAC Name4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccccc1CC1CCN(c2cccc3scnc23)CC1
InChIInChI=1S/C20H19F3N2S/c21-20(22,23)16-5-2-1-4-15(16)12-14-8-10-25(11-9-14)17-6-3-7-18-19(17)24-13-26-18/h1-7,13-14H,8-12H2
InChIKeyRDQUOMJCOLCZOT-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

Analyze 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole (CID 174513014) is 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole is FC(F)(F)c1ccccc1CC1CCN(c2cccc3scnc23)CC1.
What is the InChIKey of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is RDQUOMJCOLCZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2S/c21-20(22,23)16-5-2-1-4-15(16)12-14-8-10-25(11-9-14)17-6-3-7-18-19(17)24-13-26-18/h1-7,13-14H,8-12H2.
What are the key properties of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole?
4-[4-[[2-(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-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174513014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).