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

C24H23F3N2O2 — CID 166010555

IUPAC(2S)-1-[(1S)-1-pyridin-3-yl-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]1c1cccnc1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)19-7-9-21(10-8-19)31-16-20(30)15-29-13-11-17-4-1-2-6-22(17)23(29)18-5-3-12-28-14-18/h1-10,12,14,20,23,30H,11,13,15-16H2/t20-,23+/m0/s1
InChIKeyRQCKWNBPMNIQEW-NZQKXSOJSA-N
MW428.45 g/mol
LogP4.49
Rot. Bonds6

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

(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 166010555) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID166010555
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name(2S)-1-[(1S)-1-pyridin-3-yl-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]1c1cccnc1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)19-7-9-21(10-8-19)31-16-20(30)15-29-13-11-17-4-1-2-6-22(17)23(29)18-5-3-12-28-14-18/h1-10,12,14,20,23,30H,11,13,15-16H2/t20-,23+/m0/s1
InChIKeyRQCKWNBPMNIQEW-NZQKXSOJSA-N
XLogP4.49
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
1-(4-methylphenoxy)-3-(3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 167596871
1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 166010548
1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010518
1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol
CID 167550979
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol
CID 156649481
3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 156649489
4-[3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]benzonitrile
CID 86952146
methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate
CID 124721342
(4-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400524
pyridin-3-yl-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400545

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 166010555) is (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-1-pyridin-3-yl-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]1c1cccnc1.
What is the InChIKey of (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is RQCKWNBPMNIQEW-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c25-24(26,27)19-7-9-21(10-8-19)31-16-20(30)15-29-13-11-17-4-1-2-6-22(17)23(29)18-5-3-12-28-14-18/h1-10,12,14,20,23,30H,11,13,15-16H2/t20-,23+/m0/s1.
What are the key properties of (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 428.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 166010555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).