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

C25H20ClFN2O2 — CID 110545680

IUPAC3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(c2ccc(F)cc2)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-16-14-19(26)10-13-21(16)29-24(30)22(18-8-11-20(27)12-9-18)23(25(29)31)28(2)15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
InChIKeyOLSCMAQXUWNLDL-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.20
Rot. Bonds5

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

3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545680) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545680
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(c2ccc(F)cc2)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-16-14-19(26)10-13-21(16)29-24(30)22(18-8-11-20(27)12-9-18)23(25(29)31)28(2)15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
InChIKeyOLSCMAQXUWNLDL-UHFFFAOYSA-N
XLogP5.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.20
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-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123
3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544680
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
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-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550604
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(ethyl)amino]-1-(2,4-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550864
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110564740
3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555461

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545680) is 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C(c2ccc(F)cc2)=C(N(C)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is OLSCMAQXUWNLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-16-14-19(26)10-13-21(16)29-24(30)22(18-8-11-20(27)12-9-18)23(25(29)31)28(2)15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 434.90 g/mol, XLogP of 5.20, 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]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).