1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C25H28FN3O2 — CID 110545285

IUPAC1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C25H28FN3O2/c1-25(2,3)18-7-11-20(12-8-18)29-23(30)21(17-5-9-19(26)10-6-17)22(24(29)31)28-15-13-27(4)14-16-28/h5-12H,13-16H2,1-4H3
InChIKeyHQRGTEATOGHFMA-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.66
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110545285) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110545285
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C25H28FN3O2/c1-25(2,3)18-7-11-20(12-8-18)29-23(30)21(17-5-9-19(26)10-6-17)22(24(29)31)28-15-13-27(4)14-16-28/h5-12H,13-16H2,1-4H3
InChIKeyHQRGTEATOGHFMA-UHFFFAOYSA-N
XLogP3.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574028
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402
1,3-bis(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544646
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570891
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543119
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545705
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543115

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110545285) is 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is HQRGTEATOGHFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-25(2,3)18-7-11-20(12-8-18)29-23(30)21(17-5-9-19(26)10-6-17)22(24(29)31)28-15-13-27(4)14-16-28/h5-12H,13-16H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 421.52 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110545285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).