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

C25H20ClFN2O2 — CID 110544680

IUPAC3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(c2ccc(F)cc2)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-16-20(26)9-6-10-21(16)29-24(30)22(18-11-13-19(27)14-12-18)23(25(29)31)28(2)15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3
InChIKeyDGWJTFAOTHJLHN-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.20
Rot. Bonds5

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

3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110544680) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110544680
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(c2ccc(F)cc2)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-16-20(26)9-6-10-21(16)29-24(30)22(18-11-13-19(27)14-12-18)23(25(29)31)28(2)15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3
InChIKeyDGWJTFAOTHJLHN-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-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545680
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-1-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573432
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544691
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543211
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
1-(3-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586736

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110544680) is 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is Cc1c(Cl)cccc1N1C(=O)C(c2ccc(F)cc2)=C(N(C)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is DGWJTFAOTHJLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-16-20(26)9-6-10-21(16)29-24(30)22(18-11-13-19(27)14-12-18)23(25(29)31)28(2)15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(3-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-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).