3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C28H26FN3O2 — CID 110543564

IUPAC3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C28H26FN3O2/c29-24-8-6-23(7-9-24)25-26(28(34)32(27(25)33)19-22-10-14-30-15-11-22)31-16-12-21(13-17-31)18-20-4-2-1-3-5-20/h1-11,14-15,21H,12-13,16-19H2
InChIKeyVLVGXYIAFAZRRZ-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.46
Rot. Bonds6

About 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110543564) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110543564
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C28H26FN3O2/c29-24-8-6-23(7-9-24)25-26(28(34)32(27(25)33)19-22-10-14-30-15-11-22)31-16-12-21(13-17-31)18-20-4-2-1-3-5-20/h1-11,14-15,21H,12-13,16-19H2
InChIKeyVLVGXYIAFAZRRZ-UHFFFAOYSA-N
XLogP4.46
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.46
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

3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
3-phenyl-4-(4-phenylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110559226
3-(4-benzylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-phenylpyrrole-2,5-dione
CID 110559101
3-(4-fluorophenyl)-4-piperidin-1-yl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110543524
3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559229
3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559557
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556628
3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560358
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110542915

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110543564) is 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is O=C1C(c2ccc(F)cc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1Cc1ccncc1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is VLVGXYIAFAZRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c29-24-8-6-23(7-9-24)25-26(28(34)32(27(25)33)19-22-10-14-30-15-11-22)31-16-12-21(13-17-31)18-20-4-2-1-3-5-20/h1-11,14-15,21H,12-13,16-19H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 455.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).