1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

C23H22F2N2O2 — CID 110574657

IUPAC1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C23H22F2N2O2/c1-14-5-7-16(8-6-14)20-21(26-11-3-4-15(2)13-26)23(29)27(22(20)28)17-9-10-18(24)19(25)12-17/h5-10,12,15H,3-4,11,13H2,1-2H3
InChIKeyPQZBZROKBRMJOZ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.29
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110574657) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110574657
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C23H22F2N2O2/c1-14-5-7-16(8-6-14)20-21(26-11-3-4-15(2)13-26)23(29)27(22(20)28)17-9-10-18(24)19(25)12-17/h5-10,12,15H,3-4,11,13H2,1-2H3
InChIKeyPQZBZROKBRMJOZ-UHFFFAOYSA-N
XLogP4.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.29
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

1-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571152
1-(2,5-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574740
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110573683
1-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555388
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543076
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545917
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549706
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550826
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569009
1-(4-ethylphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544948
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571740
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110574657) is 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is PQZBZROKBRMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-14-5-7-16(8-6-14)20-21(26-11-3-4-15(2)13-26)23(29)27(22(20)28)17-9-10-18(24)19(25)12-17/h5-10,12,15H,3-4,11,13H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 396.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110574657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).