1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide

C26H26BrF3N2O3S — CID 70240884

IUPAC1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide
SMILESBr.OC(CCOc1cc(C(F)(F)F)cc2sccc12)N1CCC(O)(c2cncc3ccccc23)CC1
InChIInChI=1S/C26H25F3N2O3S.BrH/c27-26(28,29)18-13-22(20-6-12-35-23(20)14-18)34-11-5-24(32)31-9-7-25(33,8-10-31)21-16-30-15-17-3-1-2-4-19(17)21;/h1-4,6,12-16,24,32-33H,5,7-11H2;1H
InChIKeyBWTFCWJPCGTVJU-UHFFFAOYSA-N
MW583.47 g/mol
LogP6.12
Rot. Bonds6

About 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide

1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide (PubChem CID 70240884) has the molecular formula C26H26BrF3N2O3S and a molecular weight of 583.47 g/mol. Its IUPAC name is 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide.

Molecular Properties

Compound Name1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide
PubChem CID70240884
Molecular FormulaC26H26BrF3N2O3S
Molecular Weight583.47 g/mol
Exact Mass582.08
IUPAC Name1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide
SMILESBr.OC(CCOc1cc(C(F)(F)F)cc2sccc12)N1CCC(O)(c2cncc3ccccc23)CC1
InChIInChI=1S/C26H25F3N2O3S.BrH/c27-26(28,29)18-13-22(20-6-12-35-23(20)14-18)34-11-5-24(32)31-9-7-25(33,8-10-31)21-16-30-15-17-3-1-2-4-19(17)21;/h1-4,6,12-16,24,32-33H,5,7-11H2;1H
InChIKeyBWTFCWJPCGTVJU-UHFFFAOYSA-N
XLogP6.12
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide 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 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide?
The IUPAC name of 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide (CID 70240884) is 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide.
What is the SMILES notation for 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide?
The canonical SMILES for 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide is Br.OC(CCOc1cc(C(F)(F)F)cc2sccc12)N1CCC(O)(c2cncc3ccccc23)CC1.
What is the InChIKey of 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide?
The InChIKey is BWTFCWJPCGTVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3S.BrH/c27-26(28,29)18-13-22(20-6-12-35-23(20)14-18)34-11-5-24(32)31-9-7-25(33,8-10-31)21-16-30-15-17-3-1-2-4-19(17)21;/h1-4,6,12-16,24,32-33H,5,7-11H2;1H.
What are the key properties of 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide?
1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide has a molecular weight of 583.47 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-3-[[6-(trifluoromethyl)-1-benzothiophen-4-yl]oxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol;hydrobromide is sourced from PubChem (CID 70240884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).