2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol

C22H21F3N2O3S — CID 156649481

IUPAC2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2C1(O)c1cncs1
InChIInChI=1S/C22H21F3N2O3S/c23-22(24,25)16-5-7-18(8-6-16)30-13-17(28)12-27-10-9-15-3-1-2-4-19(15)21(27,29)20-11-26-14-31-20/h1-8,11,14,17,28-29H,9-10,12-13H2
InChIKeyVNUSNRJRVUVZMC-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol

2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol (PubChem CID 156649481) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol.

Molecular Properties

Compound Name2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol
PubChem CID156649481
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2C1(O)c1cncs1
InChIInChI=1S/C22H21F3N2O3S/c23-22(24,25)16-5-7-18(8-6-16)30-13-17(28)12-27-10-9-15-3-1-2-4-19(15)21(27,29)20-11-26-14-31-20/h1-8,11,14,17,28-29H,9-10,12-13H2
InChIKeyVNUSNRJRVUVZMC-UHFFFAOYSA-N
XLogP3.65
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010560
(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010555
1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010518
(2S)-1-phenoxy-3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-ol
CID 141082836
1-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 118131567
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
3'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
CID 119038430
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 71570780
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol?
The IUPAC name of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol (CID 156649481) is 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol.
What is the SMILES notation for 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol?
The canonical SMILES for 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol is OC(COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2C1(O)c1cncs1.
What is the InChIKey of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol?
The InChIKey is VNUSNRJRVUVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c23-22(24,25)16-5-7-18(8-6-16)30-13-17(28)12-27-10-9-15-3-1-2-4-19(15)21(27,29)20-11-26-14-31-20/h1-8,11,14,17,28-29H,9-10,12-13H2.
What are the key properties of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol?
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol has a molecular weight of 450.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol is sourced from PubChem (CID 156649481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).