(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one

C22H23F3N2O — CID 170736195

IUPAC(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C22H23F3N2O/c1-26(2)12-3-4-21(28)27-13-11-17-5-6-18(14-19(17)15-27)16-7-9-20(10-8-16)22(23,24)25/h3-10,14H,11-13,15H2,1-2H3/b4-3+
InChIKeyNJSMJSMPAIRNSE-ONEGZZNKSA-N
MW388.43 g/mol
LogP4.37
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one (PubChem CID 170736195) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
PubChem CID170736195
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C22H23F3N2O/c1-26(2)12-3-4-21(28)27-13-11-17-5-6-18(14-19(17)15-27)16-7-9-20(10-8-16)22(23,24)25/h3-10,14H,11-13,15H2,1-2H3/b4-3+
InChIKeyNJSMJSMPAIRNSE-ONEGZZNKSA-N
XLogP4.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974751
(3-fluoroazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974795
[3-(hydroxymethyl)pyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974772
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate
CID 134219310
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974858
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
CID 156822992
2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 70983436
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one (CID 170736195) is (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
The InChIKey is NJSMJSMPAIRNSE-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-26(2)12-3-4-21(28)27-13-11-17-5-6-18(14-19(17)15-27)16-7-9-20(10-8-16)22(23,24)25/h3-10,14H,11-13,15H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one has a molecular weight of 388.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one is sourced from PubChem (CID 170736195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).