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

C24H23F3N2O — CID 156649489

IUPAC3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(OCCCN2Cc3ccccc3CC2c2cccnc2)cc1
InChIInChI=1S/C24H23F3N2O/c25-24(26,27)21-8-10-22(11-9-21)30-14-4-13-29-17-20-6-2-1-5-18(20)15-23(29)19-7-3-12-28-16-19/h1-3,5-12,16,23H,4,13-15,17H2
InChIKeyYYHKAFPDGGHVKN-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.67
Rot. Bonds6

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

3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 156649489) has the molecular formula C24H23F3N2O and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID156649489
Molecular FormulaC24H23F3N2O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(OCCCN2Cc3ccccc3CC2c2cccnc2)cc1
InChIInChI=1S/C24H23F3N2O/c25-24(26,27)21-8-10-22(11-9-21)30-14-4-13-29-17-20-6-2-1-5-18(20)15-23(29)19-7-3-12-28-16-19/h1-3,5-12,16,23H,4,13-15,17H2
InChIKeyYYHKAFPDGGHVKN-UHFFFAOYSA-N
XLogP5.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-(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
1-(3-methylimidazol-4-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 166010548
fluoromethane;3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
CID 156649494
3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
CID 156649495
1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine
CID 102268003
2-phenyl-1-[3-[4-(trifluoromethyl)phenoxy]propyl]-2H-1,3,5-triazine-4,6-diamine
CID 50939238
2-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyridazin-3-one
CID 99844125
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 166010595
2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
CID 52538083
3-[(2R)-1-(3-phenylsulfanylpropyl)piperidin-2-yl]pyridine
CID 40637351

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (CID 156649489) is 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1ccc(OCCCN2Cc3ccccc3CC2c2cccnc2)cc1.
What is the InChIKey of 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YYHKAFPDGGHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O/c25-24(26,27)21-8-10-22(11-9-21)30-14-4-13-29-17-20-6-2-1-5-18(20)15-23(29)19-7-3-12-28-16-19/h1-3,5-12,16,23H,4,13-15,17H2.
What are the key properties of 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 412.46 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 156649489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).