1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

C23H24F3N3O — CID 166010548

IUPAC1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCn1cncc1C1c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O/c1-28-16-27-15-21(28)22-20-6-3-2-5-17(20)11-13-29(22)12-4-14-30-19-9-7-18(8-10-19)23(24,25)26/h2-3,5-10,15-16,22H,4,11-14H2,1H3
InChIKeyUKVUHOYGUTUCQJ-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.86
Rot. Bonds6

About 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 166010548) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID166010548
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCn1cncc1C1c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O/c1-28-16-27-15-21(28)22-20-6-3-2-5-17(20)11-13-29(22)12-4-14-30-19-9-7-18(8-10-19)23(24,25)26/h2-3,5-10,15-16,22H,4,11-14H2,1H3
InChIKeyUKVUHOYGUTUCQJ-UHFFFAOYSA-N
XLogP4.86
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010518
(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
3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 156649489
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
3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline
CID 46861874
4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110400639
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 138974772
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171702388
trimethyl-[[1-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]silane
CID 11725385

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (CID 166010548) is 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is Cn1cncc1C1c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is UKVUHOYGUTUCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-28-16-27-15-21(28)22-20-6-3-2-5-17(20)11-13-29(22)12-4-14-30-19-9-7-18(8-10-19)23(24,25)26/h2-3,5-10,15-16,22H,4,11-14H2,1H3.
What are the key properties of 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 415.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 166010548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).