(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C25H24F3NO2 — CID 166010560

IUPAC(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESO[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)20-10-12-22(13-11-20)31-17-21(30)16-29-15-14-18-6-4-5-9-23(18)24(29)19-7-2-1-3-8-19/h1-13,21,24,30H,14-17H2/t21-,24-/m0/s1
InChIKeyODHPCGVVHWSQMI-URXFXBBRSA-N
MW427.47 g/mol
LogP5.09
Rot. Bonds6

About (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 166010560) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID166010560
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESO[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)20-10-12-22(13-11-20)31-17-21(30)16-29-15-14-18-6-4-5-9-23(18)24(29)19-7-2-1-3-8-19/h1-13,21,24,30H,14-17H2/t21-,24-/m0/s1
InChIKeyODHPCGVVHWSQMI-URXFXBBRSA-N
XLogP5.09
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010555
1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol
CID 167550979
methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate
CID 124721342
N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-[(2-methylphenyl)methyl-(1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 167704525
4-[3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]benzonitrile
CID 86952146
propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 138974772
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol
CID 156649481
1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010518
1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 166010548
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129384283
1-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 118131567
(2S)-1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-[4-[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 94249691

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 166010560) is (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is ODHPCGVVHWSQMI-URXFXBBRSA-N. The full InChI is InChI=1S/C25H24F3NO2/c26-25(27,28)20-10-12-22(13-11-20)31-17-21(30)16-29-15-14-18-6-4-5-9-23(18)24(29)19-7-2-1-3-8-19/h1-13,21,24,30H,14-17H2/t21-,24-/m0/s1.
What are the key properties of (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 427.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 166010560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).