1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione

C22H19F2N3O3 — CID 123226027

IUPAC1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(F)c1F
InChIInChI=1S/C22H19F2N3O3/c1-22(2,3)20(29)16-18(12-5-4-6-13(23)17(12)24)27(21(30)19(16)28)11-7-8-14-15(9-11)26-10-25-14/h4-10,16,18H,1-3H3,(H,25,26)
InChIKeyWAJQKYJCORNQSP-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.73
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione (PubChem CID 123226027) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
PubChem CID123226027
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(F)c1F
InChIInChI=1S/C22H19F2N3O3/c1-22(2,3)20(29)16-18(12-5-4-6-13(23)17(12)24)27(21(30)19(16)28)11-7-8-14-15(9-11)26-10-25-14/h4-10,16,18H,1-3H3,(H,25,26)
InChIKeyWAJQKYJCORNQSP-UHFFFAOYSA-N
XLogP3.73
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
CID 123599027
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 123494079
1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one
CID 123353333
1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
CID 123225479
1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123215530
1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
CID 123846046
1-(3H-benzimidazol-5-yl)-4-(1H-indol-3-yl)-5-quinolin-8-ylpyrrolidine-2,3-dione
CID 123676882
1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 123231992
(2R)-1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 129391658

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione (CID 123226027) is 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(F)c1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
The InChIKey is WAJQKYJCORNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c1-22(2,3)20(29)16-18(12-5-4-6-13(23)17(12)24)27(21(30)19(16)28)11-7-8-14-15(9-11)26-10-25-14/h4-10,16,18H,1-3H3,(H,25,26).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione has a molecular weight of 411.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123226027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).