1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

C25H26F2N2O3 — CID 110548061

IUPAC1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C25H26F2N2O3/c1-4-32-19-8-5-17(6-9-19)22-23(28-13-15(2)11-16(3)14-28)25(31)29(24(22)30)18-7-10-20(26)21(27)12-18/h5-10,12,15-16H,4,11,13-14H2,1-3H3
InChIKeyUJBUCETZZKTJQH-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.63
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110548061) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110548061
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C25H26F2N2O3/c1-4-32-19-8-5-17(6-9-19)22-23(28-13-15(2)11-16(3)14-28)25(31)29(24(22)30)18-7-10-20(26)21(27)12-18/h5-10,12,15-16H,4,11,13-14H2,1-3H3
InChIKeyUJBUCETZZKTJQH-UHFFFAOYSA-N
XLogP4.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.63
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-(3,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548059
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571638
3-(3,5-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577232
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110558486
1,3-bis(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570834
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547933
1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574657
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577686
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547241
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methoxyphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555605

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110548061) is 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is UJBUCETZZKTJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-4-32-19-8-5-17(6-9-19)22-23(28-13-15(2)11-16(3)14-28)25(31)29(24(22)30)18-7-10-20(26)21(27)12-18/h5-10,12,15-16H,4,11,13-14H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 440.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).