4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol

C20H19F3N2OS — CID 67275338

IUPAC4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCC(Cc3ccccc3C(F)(F)F)CC2)c2ncsc2c1
InChIInChI=1S/C20H19F3N2OS/c21-20(22,23)16-4-2-1-3-14(16)9-13-5-7-25(8-6-13)17-10-15(26)11-18-19(17)24-12-27-18/h1-4,10-13,26H,5-9H2
InChIKeyVTDUYEZPQVLJJD-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.48
Rot. Bonds3

About 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol

4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol (PubChem CID 67275338) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
PubChem CID67275338
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCC(Cc3ccccc3C(F)(F)F)CC2)c2ncsc2c1
InChIInChI=1S/C20H19F3N2OS/c21-20(22,23)16-4-2-1-3-14(16)9-13-5-7-25(8-6-13)17-10-15(26)11-18-19(17)24-12-27-18/h1-4,10-13,26H,5-9H2
InChIKeyVTDUYEZPQVLJJD-UHFFFAOYSA-N
XLogP5.48
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol (CID 67275338) is 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol is Oc1cc(N2CCC(Cc3ccccc3C(F)(F)F)CC2)c2ncsc2c1.
What is the InChIKey of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The InChIKey is VTDUYEZPQVLJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c21-20(22,23)16-4-2-1-3-14(16)9-13-5-7-25(8-6-13)17-10-15(26)11-18-19(17)24-12-27-18/h1-4,10-13,26H,5-9H2.
What are the key properties of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol has a molecular weight of 392.45 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 67275338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).