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

C22H19Cl2FN2O3 — CID 110545127

IUPAC1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN2O3/c23-17-8-7-16(10-18(17)24)27-21(29)19(14-3-5-15(25)6-4-14)20(22(27)30)26-9-1-2-13(11-26)12-28/h3-8,10,13,28H,1-2,9,11-12H2
InChIKeyMLCXMWZTWQLBNF-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.12
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110545127) has the molecular formula C22H19Cl2FN2O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110545127
Molecular FormulaC22H19Cl2FN2O3
Molecular Weight449.31 g/mol
Exact Mass448.08
IUPAC Name1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN2O3/c23-17-8-7-16(10-18(17)24)27-21(29)19(14-3-5-15(25)6-4-14)20(22(27)30)26-9-1-2-13(11-26)12-28/h3-8,10,13,28H,1-2,9,11-12H2
InChIKeyMLCXMWZTWQLBNF-UHFFFAOYSA-N
XLogP4.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110570411
1-(4-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560496
1-(3-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545028
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550826
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557607
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558676
1-(2,5-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110562173
1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557828
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]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110545127) is 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is O=C1C(c2ccc(F)cc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is MLCXMWZTWQLBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O3/c23-17-8-7-16(10-18(17)24)27-21(29)19(14-3-5-15(25)6-4-14)20(22(27)30)26-9-1-2-13(11-26)12-28/h3-8,10,13,28H,1-2,9,11-12H2.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 449.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110545127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).