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

C26H23FN2O2 — CID 110549718

IUPAC3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C26H23FN2O2/c1-17-9-10-20(15-18(17)2)23-24(28(3)16-19-7-5-4-6-8-19)26(31)29(25(23)30)22-13-11-21(27)12-14-22/h4-15H,16H2,1-3H3
InChIKeyIJCCDRBICKNGKE-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.86
Rot. Bonds5

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

3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110549718) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110549718
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C26H23FN2O2/c1-17-9-10-20(15-18(17)2)23-24(28(3)16-19-7-5-4-6-8-19)26(31)29(25(23)30)22-13-11-21(27)12-14-22/h4-15H,16H2,1-3H3
InChIKeyIJCCDRBICKNGKE-UHFFFAOYSA-N
XLogP4.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.86
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(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549722
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545680
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110549996
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-ethylpyrrole-2,5-dione
CID 110548902
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione (CID 110549718) is 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1C.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is IJCCDRBICKNGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-17-9-10-20(15-18(17)2)23-24(28(3)16-19-7-5-4-6-8-19)26(31)29(25(23)30)22-13-11-21(27)12-14-22/h4-15H,16H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 414.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).