(E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H18BrF3N2O2 — CID 176734357

IUPAC(E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C21H18BrF3N2O2/c22-18-7-4-15-9-10-27(13-16(15)11-18)20(29)12-26-19(28)8-3-14-1-5-17(6-2-14)21(23,24)25/h1-8,11H,9-10,12-13H2,(H,26,28)/b8-3+
InChIKeySFRNBQLJRPIITB-FPYGCLRLSA-N
MW467.29 g/mol
LogP4.18
Rot. Bonds4

About (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734357) has the molecular formula C21H18BrF3N2O2 and a molecular weight of 467.29 g/mol. Its IUPAC name is (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734357
Molecular FormulaC21H18BrF3N2O2
Molecular Weight467.29 g/mol
Exact Mass466.05
IUPAC Name(E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C21H18BrF3N2O2/c22-18-7-4-15-9-10-27(13-16(15)11-18)20(29)12-26-19(28)8-3-14-1-5-17(6-2-14)21(23,24)25/h1-8,11H,9-10,12-13H2,(H,26,28)/b8-3+
InChIKeySFRNBQLJRPIITB-FPYGCLRLSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.18
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

(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330399
N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940228
methyl 7-bromo-1-((2-fluorobenzyl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 71794243
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
CID 84599911
(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734344
(E)-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734345
(E)-N-[2-oxo-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734353
(E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734355
(E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734356
(E)-N-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734358
(E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734361
(E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734389

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734357) is (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2ccc(Br)cc2C1.
What is the InChIKey of (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SFRNBQLJRPIITB-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H18BrF3N2O2/c22-18-7-4-15-9-10-27(13-16(15)11-18)20(29)12-26-19(28)8-3-14-1-5-17(6-2-14)21(23,24)25/h1-8,11H,9-10,12-13H2,(H,26,28)/b8-3+.
What are the key properties of (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 467.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).