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

C25H18F4N2O — CID 70082354

IUPACN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(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)
InChIKeyHBMCMSLMNWWJLL-UHFFFAOYSA-N
MW438.42 g/mol
LogP5.89
Rot. Bonds4

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

N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70082354) has the molecular formula C25H18F4N2O and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70082354
Molecular FormulaC25H18F4N2O
Molecular Weight438.42 g/mol
Exact Mass438.14
IUPAC NameN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(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)
InChIKeyHBMCMSLMNWWJLL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70082354) is N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(C(F)(F)F)c1)Nc1ccc(C2=NCCc3ccc(F)cc32)cc1.
What is the InChIKey of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HBMCMSLMNWWJLL-UHFFFAOYSA-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).
What are the key properties of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
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 N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70082354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).