(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C27H21F3N2O2 — CID 177314919

IUPAC(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3N2O2/c28-27(29,30)22-9-11-23(12-10-22)32-25(33)16-21(26(32)34)15-19-6-3-4-8-24(19)31-14-13-18-5-1-2-7-20(18)17-31/h1-12,15H,13-14,16-17H2/b21-15+
InChIKeyBDJGIKJBRSKZMY-RCCKNPSSSA-N
MW462.47 g/mol
LogP5.61
Rot. Bonds3

About (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 177314919) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID177314919
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3N2O2/c28-27(29,30)22-9-11-23(12-10-22)32-25(33)16-21(26(32)34)15-19-6-3-4-8-24(19)31-14-13-18-5-1-2-7-20(18)17-31/h1-12,15H,13-14,16-17H2/b21-15+
InChIKeyBDJGIKJBRSKZMY-RCCKNPSSSA-N
XLogP5.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 177314919) is (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is BDJGIKJBRSKZMY-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c28-27(29,30)22-9-11-23(12-10-22)32-25(33)16-21(26(32)34)15-19-6-3-4-8-24(19)31-14-13-18-5-1-2-7-20(18)17-31/h1-12,15H,13-14,16-17H2/b21-15+.
What are the key properties of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 462.47 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 177314919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).