4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol

C20H19F3N2O2S — CID 91045287

IUPAC4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol
SMILESOc1ccc(N2CCC(Cc3ccccc3OC(F)(F)F)CC2)c2ncsc12
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)27-17-4-2-1-3-14(17)11-13-7-9-25(10-8-13)15-5-6-16(26)19-18(15)24-12-28-19/h1-6,12-13,26H,7-11H2
InChIKeyZCCCLVOQOFMKRC-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.36
Rot. Bonds4

About 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol

4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol (PubChem CID 91045287) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol
PubChem CID91045287
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol
SMILESOc1ccc(N2CCC(Cc3ccccc3OC(F)(F)F)CC2)c2ncsc12
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)27-17-4-2-1-3-14(17)11-13-7-9-25(10-8-13)15-5-6-16(26)19-18(15)24-12-28-19/h1-6,12-13,26H,7-11H2
InChIKeyZCCCLVOQOFMKRC-UHFFFAOYSA-N
XLogP5.36
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol?
The IUPAC name of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol (CID 91045287) is 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol.
What is the SMILES notation for 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol?
The canonical SMILES for 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol is Oc1ccc(N2CCC(Cc3ccccc3OC(F)(F)F)CC2)c2ncsc12.
What is the InChIKey of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol?
The InChIKey is ZCCCLVOQOFMKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)27-17-4-2-1-3-14(17)11-13-7-9-25(10-8-13)15-5-6-16(26)19-18(15)24-12-28-19/h1-6,12-13,26H,7-11H2.
What are the key properties of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol?
4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol has a molecular weight of 408.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol is sourced from PubChem (CID 91045287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).