3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

C22H20ClFN2O3 — CID 110570411

IUPAC3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O3/c23-16-5-3-15(4-6-16)19-20(25-11-1-2-14(12-25)13-27)22(29)26(21(19)28)18-9-7-17(24)8-10-18/h3-10,14,27H,1-2,11-13H2
InChIKeyRNMIUAUVKNYTFO-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.47
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110570411) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110570411
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O3/c23-16-5-3-15(4-6-16)19-20(25-11-1-2-14(12-25)13-27)22(29)26(21(19)28)18-9-7-17(24)8-10-18/h3-10,14,27H,1-2,11-13H2
InChIKeyRNMIUAUVKNYTFO-UHFFFAOYSA-N
XLogP3.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560496
1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545127
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557607
1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545028
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569171
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558676
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550826
1-(3-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543076
1-(2,5-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110562173
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110570411) is 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is RNMIUAUVKNYTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c23-16-5-3-15(4-6-16)19-20(25-11-1-2-14(12-25)13-27)22(29)26(21(19)28)18-9-7-17(24)8-10-18/h3-10,14,27H,1-2,11-13H2.
What are the key properties of 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 414.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110570411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).