3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione

C28H25FN2O2 — CID 110560358

IUPAC3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C28H25FN2O2/c29-23-12-7-13-24(19-23)31-27(32)25(22-10-5-2-6-11-22)26(28(31)33)30-16-14-21(15-17-30)18-20-8-3-1-4-9-20/h1-13,19,21H,14-18H2
InChIKeyQOHKPDADYTTYMK-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.06
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560358) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560358
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C28H25FN2O2/c29-23-12-7-13-24(19-23)31-27(32)25(22-10-5-2-6-11-22)26(28(31)33)30-16-14-21(15-17-30)18-20-8-3-1-4-9-20/h1-13,19,21H,14-18H2
InChIKeyQOHKPDADYTTYMK-UHFFFAOYSA-N
XLogP5.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.06
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-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561944
1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560369
3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561813
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544563
3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110543564
1-(3-fluorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573283
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
3-(4-methylpiperidin-1-yl)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558321

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione (CID 110560358) is 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(F)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is QOHKPDADYTTYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2/c29-23-12-7-13-24(19-23)31-27(32)25(22-10-5-2-6-11-22)26(28(31)33)30-16-14-21(15-17-30)18-20-8-3-1-4-9-20/h1-13,19,21H,14-18H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 440.52 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).