1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione

C24H25ClFN3O3 — CID 110543154

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFN3O3/c25-19-5-1-17(2-6-19)9-10-29-23(31)21(18-3-7-20(26)8-4-18)22(24(29)32)28-13-11-27(12-14-28)15-16-30/h1-8,30H,9-16H2
InChIKeyZKZNAXKLHWTWDK-UHFFFAOYSA-N
MW457.93 g/mol
LogP2.41
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 110543154) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID110543154
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFN3O3/c25-19-5-1-17(2-6-19)9-10-29-23(31)21(18-3-7-20(26)8-4-18)22(24(29)32)28-13-11-27(12-14-28)15-16-30/h1-8,30H,9-16H2
InChIKeyZKZNAXKLHWTWDK-UHFFFAOYSA-N
XLogP2.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569171
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569177
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544835
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110548362
3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-propan-2-ylpyrrole-2,5-dione
CID 110544529
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (CID 110543154) is 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is O=C1C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is ZKZNAXKLHWTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c25-19-5-1-17(2-6-19)9-10-29-23(31)21(18-3-7-20(26)8-4-18)22(24(29)32)28-13-11-27(12-14-28)15-16-30/h1-8,30H,9-16H2.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 457.93 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110543154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).