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

C24H17F2N3O4 — CID 110542781

IUPAC3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C24H17F2N3O4/c1-27(14-15-5-3-2-4-6-15)22-21(16-7-9-17(10-8-16)29(32)33)23(30)28(24(22)31)18-11-12-19(25)20(26)13-18/h2-13H,14H2,1H3
InChIKeyNKFFGVODEYDRCI-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.29
Rot. Bonds6

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

3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542781) has the molecular formula C24H17F2N3O4 and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542781
Molecular FormulaC24H17F2N3O4
Molecular Weight449.41 g/mol
Exact Mass449.12
IUPAC Name3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C24H17F2N3O4/c1-27(14-15-5-3-2-4-6-15)22-21(16-7-9-17(10-8-16)29(32)33)23(30)28(24(22)31)18-11-12-19(25)20(26)13-18/h2-13H,14H2,1H3
InChIKeyNKFFGVODEYDRCI-UHFFFAOYSA-N
XLogP4.29
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001
1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542789
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-1-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541553
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]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542781) is 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is NKFFGVODEYDRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4/c1-27(14-15-5-3-2-4-6-15)22-21(16-7-9-17(10-8-16)29(32)33)23(30)28(24(22)31)18-11-12-19(25)20(26)13-18/h2-13H,14H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 449.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).