(E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C25H18F4N2O — CID 70082351

IUPAC(E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(C2=NCCc3ccc(F)cc32)cc1
InChIInChI=1S/C25H18F4N2O/c26-20-8-5-17-12-13-30-24(22(17)15-20)18-6-9-21(10-7-18)31-23(32)11-4-16-2-1-3-19(14-16)25(27,28)29/h1-11,14-15H,12-13H2,(H,31,32)/b11-4+
InChIKeyHBMCMSLMNWWJLL-NYYWCZLTSA-N
MW438.42 g/mol
LogP5.89
Rot. Bonds4

About (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70082351) has the molecular formula C25H18F4N2O and a molecular weight of 438.42 g/mol. Its IUPAC name is (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70082351
Molecular FormulaC25H18F4N2O
Molecular Weight438.42 g/mol
Exact Mass438.14
IUPAC Name(E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(C2=NCCc3ccc(F)cc32)cc1
InChIInChI=1S/C25H18F4N2O/c26-20-8-5-17-12-13-30-24(22(17)15-20)18-6-9-21(10-7-18)31-23(32)11-4-16-2-1-3-19(14-16)25(27,28)29/h1-11,14-15H,12-13H2,(H,31,32)/b11-4+
InChIKeyHBMCMSLMNWWJLL-NYYWCZLTSA-N
XLogP5.89
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.89
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

1,3-Dihydro-5-phenyl-7-(trifluoromethyl)-2H-1,4-benzodiazepin-2-one
CID 16795
1-(2-Fluorophenyl)-3,5-dihydrobenzo[g][1,4]benzodiazepin-4-one
CID 10040707
5-(2-Fluorophenyl)-1,3-dihydrobenzo[h][1,4]benzodiazepin-2-one
CID 11779794
1,3-Dihydro-7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-2H-1,4-benzodiazepin-2-one
CID 44321197
5,7-Diphenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 44377980
5-[2-(2-Fluorophenyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 154713283
(E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 18472237
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide
CID 21341389
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide
CID 21341390
6-(2,3-difluorophenyl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22278976
6-(2-fluorophenyl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22278984
6-(4-fluorophenyl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279085

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70082351) is (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(C2=NCCc3ccc(F)cc32)cc1.
What is the InChIKey of (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HBMCMSLMNWWJLL-NYYWCZLTSA-N. The full InChI is InChI=1S/C25H18F4N2O/c26-20-8-5-17-12-13-30-24(22(17)15-20)18-6-9-21(10-7-18)31-23(32)11-4-16-2-1-3-19(14-16)25(27,28)29/h1-11,14-15H,12-13H2,(H,31,32)/b11-4+.
What are the key properties of (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 438.42 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70082351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).