3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

C25H20ClFN2O2 — CID 110570343

IUPAC3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-2-28(16-17-7-4-3-5-8-17)23-22(18-11-13-19(26)14-12-18)24(30)29(25(23)31)21-10-6-9-20(27)15-21/h3-15H,2,16H2,1H3
InChIKeyUYCRJKZQEYYMTK-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.29
Rot. Bonds6

About 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110570343) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
PubChem CID110570343
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-2-28(16-17-7-4-3-5-8-17)23-22(18-11-13-19(26)14-12-18)24(30)29(25(23)31)21-10-6-9-20(27)15-21/h3-15H,2,16H2,1H3
InChIKeyUYCRJKZQEYYMTK-UHFFFAOYSA-N
XLogP5.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988
3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550241
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(ethyl)amino]-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573570
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544573
3-[benzyl(ethyl)amino]-1-(2,4-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550864
3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569288
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110549996

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (CID 110570343) is 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(c2cccc(F)c2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is UYCRJKZQEYYMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-2-28(16-17-7-4-3-5-8-17)23-22(18-11-13-19(26)14-12-18)24(30)29(25(23)31)21-10-6-9-20(27)15-21/h3-15H,2,16H2,1H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 434.90 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).