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

C23H24F3N3O2 — CID 166010518

IUPAC1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCn1cncc1C1Cc2ccccc2CN1CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O2/c1-28-15-27-11-22(28)21-10-16-4-2-3-5-17(16)12-29(21)13-19(30)14-31-20-8-6-18(7-9-20)23(24,25)26/h2-9,11,15,19,21,30H,10,12-14H2,1H3
InChIKeyOOPJTUVRSLYGPL-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.98
Rot. Bonds6

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

1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 166010518) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID166010518
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCn1cncc1C1Cc2ccccc2CN1CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O2/c1-28-15-27-11-22(28)21-10-16-4-2-3-5-17(16)12-29(21)13-19(30)14-31-20-8-6-18(7-9-20)23(24,25)26/h2-9,11,15,19,21,30H,10,12-14H2,1H3
InChIKeyOOPJTUVRSLYGPL-UHFFFAOYSA-N
XLogP3.98
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010555
(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010560
1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335156
(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040204
1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010608
(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 74226741
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-1-ol
CID 156649481
1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine
CID 102268003
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 166010518) is 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cn1cncc1C1Cc2ccccc2CN1CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is OOPJTUVRSLYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-28-15-27-11-22(28)21-10-16-4-2-3-5-17(16)12-29(21)13-19(30)14-31-20-8-6-18(7-9-20)23(24,25)26/h2-9,11,15,19,21,30H,10,12-14H2,1H3.
What are the key properties of 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 431.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 166010518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).