1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C22H22FN3O2 — CID 110543119

IUPAC1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCC3)C2=O)cc1
InChIInChI=1S/C22H22FN3O2/c1-24(2)17-9-11-18(12-10-17)26-21(27)19(15-5-7-16(23)8-6-15)20(22(26)28)25-13-3-4-14-25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyMIQMGRSOPUGCLZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.27
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110543119) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110543119
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCC3)C2=O)cc1
InChIInChI=1S/C22H22FN3O2/c1-24(2)17-9-11-18(12-10-17)26-21(27)19(15-5-7-16(23)8-6-15)20(22(26)28)25-13-3-4-14-25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyMIQMGRSOPUGCLZ-UHFFFAOYSA-N
XLogP3.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543115
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543075
3-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569121
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543134
1-[4-(diethylamino)phenyl]-3-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110571763
1,3-bis(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544646
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543076
1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552277
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110574629
1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552273
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110545231
1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545285

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110543119) is 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is CN(C)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCC3)C2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is MIQMGRSOPUGCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-24(2)17-9-11-18(12-10-17)26-21(27)19(15-5-7-16(23)8-6-15)20(22(26)28)25-13-3-4-14-25/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 379.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110543119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).