3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

C26H28FN3O2 — CID 110543076

IUPAC3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)C1
InChIInChI=1S/C26H28FN3O2/c1-18-5-4-16-29(17-18)24-23(19-6-8-20(27)9-7-19)25(31)30(26(24)32)22-12-10-21(11-13-22)28-14-2-3-15-28/h6-13,18H,2-5,14-17H2,1H3
InChIKeyIZXBFXARAYQYQZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.44
Rot. Bonds4

About 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110543076) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110543076
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)C1
InChIInChI=1S/C26H28FN3O2/c1-18-5-4-16-29(17-18)24-23(19-6-8-20(27)9-7-19)25(31)30(26(24)32)22-12-10-21(11-13-22)28-14-2-3-15-28/h6-13,18H,2-5,14-17H2,1H3
InChIKeyIZXBFXARAYQYQZ-UHFFFAOYSA-N
XLogP4.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.44
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-ethylphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544948
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543075
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549706
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-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574657
1-cyclooctyl-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543993
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110573683
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571738
1-(2,5-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574740
3-(2,6-dimethylmorpholin-4-yl)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544643
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544700

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110543076) is 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is CC1CCCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)C1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is IZXBFXARAYQYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-18-5-4-16-29(17-18)24-23(19-6-8-20(27)9-7-19)25(31)30(26(24)32)22-12-10-21(11-13-22)28-14-2-3-15-28/h6-13,18H,2-5,14-17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 433.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).