1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C19H17F3N2O2 — CID 166129994

IUPAC1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(OCc3ccc(C(F)(F)F)nc3)cc2C1
InChIInChI=1S/C19H17F3N2O2/c1-2-18(25)24-8-7-14-4-5-16(9-15(14)11-24)26-12-13-3-6-17(23-10-13)19(20,21)22/h2-6,9-10H,1,7-8,11-12H2
InChIKeyKCBIJMLDOCYBEM-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.75
Rot. Bonds4

About 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166129994) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166129994
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(OCc3ccc(C(F)(F)F)nc3)cc2C1
InChIInChI=1S/C19H17F3N2O2/c1-2-18(25)24-8-7-14-4-5-16(9-15(14)11-24)26-12-13-3-6-17(23-10-13)19(20,21)22/h2-6,9-10H,1,7-8,11-12H2
InChIKeyKCBIJMLDOCYBEM-UHFFFAOYSA-N
XLogP3.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
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-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130044
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096966
N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide
CID 166411516
1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
CID 166130003
5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)pyridine
CID 59391394

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166129994) is 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(OCc3ccc(C(F)(F)F)nc3)cc2C1.
What is the InChIKey of 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is KCBIJMLDOCYBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-2-18(25)24-8-7-14-4-5-16(9-15(14)11-24)26-12-13-3-6-17(23-10-13)19(20,21)22/h2-6,9-10H,1,7-8,11-12H2.
What are the key properties of 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 362.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166129994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).