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

C26H23F3N2O — CID 170736109

IUPAC1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(NCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C26H23F3N2O/c1-2-25(32)31-13-12-20-15-24(30-16-18-6-4-3-5-7-18)23(14-21(20)17-31)19-8-10-22(11-9-19)26(27,28)29/h2-11,14-15,30H,1,12-13,16-17H2
InChIKeyWMJXNLLLSKHBIK-UHFFFAOYSA-N
MW436.48 g/mol
LogP6.06
Rot. Bonds5

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

1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736109) has the molecular formula C26H23F3N2O and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736109
Molecular FormulaC26H23F3N2O
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(NCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C26H23F3N2O/c1-2-25(32)31-13-12-20-15-24(30-16-18-6-4-3-5-7-18)23(14-21(20)17-31)19-8-10-22(11-9-19)26(27,28)29/h2-11,14-15,30H,1,12-13,16-17H2
InChIKeyWMJXNLLLSKHBIK-UHFFFAOYSA-N
XLogP6.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736092
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594157
N-(1-prop-2-enoylazetidin-3-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172888721
[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67595151
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 171473778
1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol
CID 156810405
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 174176238

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736109) is 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cc(NCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is WMJXNLLLSKHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O/c1-2-25(32)31-13-12-20-15-24(30-16-18-6-4-3-5-7-18)23(14-21(20)17-31)19-8-10-22(11-9-19)26(27,28)29/h2-11,14-15,30H,1,12-13,16-17H2.
What are the key properties of 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 436.48 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).