(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione

C22H17F2N3O3 — CID 7306015

IUPAC(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2cnc[nH]2)[C@@H](c2cccc(F)c2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C22H17F2N3O3/c23-15-6-4-13(5-7-15)20(28)18-19(14-2-1-3-16(24)10-14)27(22(30)21(18)29)9-8-17-11-25-12-26-17/h1-7,10-12,19,28H,8-9H2,(H,25,26)/t19-/m0/s1
InChIKeyWXJZRQDFLVARIM-IBGZPJMESA-N
MW409.39 g/mol
LogP3.35
Rot. Bonds5

About (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione

(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 7306015) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID7306015
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2cnc[nH]2)[C@@H](c2cccc(F)c2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C22H17F2N3O3/c23-15-6-4-13(5-7-15)20(28)18-19(14-2-1-3-16(24)10-14)27(22(30)21(18)29)9-8-17-11-25-12-26-17/h1-7,10-12,19,28H,8-9H2,(H,25,26)/t19-/m0/s1
InChIKeyWXJZRQDFLVARIM-IBGZPJMESA-N
XLogP3.35
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
CID 42591003
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 5301564
4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
CID 7106972
3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3140872
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038258
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065495
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599482
6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
CID 7430052
1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3957110
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6083591
(5S)-1-benzyl-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 26771893
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592322

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione (CID 7306015) is (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2cnc[nH]2)[C@@H](c2cccc(F)c2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is WXJZRQDFLVARIM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17F2N3O3/c23-15-6-4-13(5-7-15)20(28)18-19(14-2-1-3-16(24)10-14)27(22(30)21(18)29)9-8-17-11-25-12-26-17/h1-7,10-12,19,28H,8-9H2,(H,25,26)/t19-/m0/s1.
What are the key properties of (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione?
(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 409.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 7306015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).