(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione

C23H24FN3O3 — CID 7305752

IUPAC(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCNCC2)[C@@H](c2ccc(F)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H24FN3O3/c24-18-8-6-16(7-9-18)20-19(21(28)17-4-2-1-3-5-17)22(29)23(30)27(20)15-14-26-12-10-25-11-13-26/h1-9,20,25,28H,10-15H2/t20-/m0/s1
InChIKeyGUFNKLHDSFHKFD-FQEVSTJZSA-N
MW409.46 g/mol
LogP2.15
Rot. Bonds5

About (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione

(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 7305752) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID7305752
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCNCC2)[C@@H](c2ccc(F)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H24FN3O3/c24-18-8-6-16(7-9-18)20-19(21(28)17-4-2-1-3-5-17)22(29)23(30)27(20)15-14-26-12-10-25-11-13-26/h1-9,20,25,28H,10-15H2/t20-/m0/s1
InChIKeyGUFNKLHDSFHKFD-FQEVSTJZSA-N
XLogP2.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
CID 5436368
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277196
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277198
4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3676925
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277216
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065493
(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1341719
(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6082152
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1322056

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione (CID 7305752) is (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCNCC2)[C@@H](c2ccc(F)cc2)C1=C(O)c1ccccc1.
What is the InChIKey of (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is GUFNKLHDSFHKFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-18-8-6-16(7-9-18)20-19(21(28)17-4-2-1-3-5-17)22(29)23(30)27(20)15-14-26-12-10-25-11-13-26/h1-9,20,25,28H,10-15H2/t20-/m0/s1.
What are the key properties of (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 409.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7305752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).