1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C18H15F3N2O2 — CID 166129983

IUPAC1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2C1
InChIInChI=1S/C18H15F3N2O2/c1-2-17(24)23-8-7-12-3-5-15(9-13(12)11-23)25-16-6-4-14(10-22-16)18(19,20)21/h2-6,9-10H,1,7-8,11H2
InChIKeyKJHAETTYEWIPDT-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.96
Rot. Bonds3

About 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166129983) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166129983
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2C1
InChIInChI=1S/C18H15F3N2O2/c1-2-17(24)23-8-7-12-3-5-15(9-13(12)11-23)25-16-6-4-14(10-22-16)18(19,20)21/h2-6,9-10H,1,7-8,11H2
InChIKeyKJHAETTYEWIPDT-UHFFFAOYSA-N
XLogP3.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 171473778
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130078
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130044
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 172888572
3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
CID 166130003
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174238128
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 172888637
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166129983) is 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2C1.
What is the InChIKey of 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is KJHAETTYEWIPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-2-17(24)23-8-7-12-3-5-15(9-13(12)11-23)25-16-6-4-14(10-22-16)18(19,20)21/h2-6,9-10H,1,7-8,11H2.
What are the key properties of 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 348.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166129983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).