1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione

C18H12ClF2N3O2 — CID 90950346

IUPAC1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
SMILESCC1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1c(F)ccc(F)c1Cl
InChIInChI=1S/C18H12ClF2N3O2/c1-8-16(14-10(20)3-4-11(21)15(14)19)24(18(26)17(8)25)9-2-5-12-13(6-9)23-7-22-12/h2-8,16H,1H3,(H,22,23)
InChIKeyNHWUDISKBBBUHB-UHFFFAOYSA-N
MW375.76 g/mol
LogP3.79
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione (PubChem CID 90950346) has the molecular formula C18H12ClF2N3O2 and a molecular weight of 375.76 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
PubChem CID90950346
Molecular FormulaC18H12ClF2N3O2
Molecular Weight375.76 g/mol
Exact Mass375.06
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
SMILESCC1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1c(F)ccc(F)c1Cl
InChIInChI=1S/C18H12ClF2N3O2/c1-8-16(14-10(20)3-4-11(21)15(14)19)24(18(26)17(8)25)9-2-5-12-13(6-9)23-7-22-12/h2-8,16H,1H3,(H,22,23)
InChIKeyNHWUDISKBBBUHB-UHFFFAOYSA-N
XLogP3.79
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167272190
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
CID 167271539
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46181119
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
CID 90992204
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
CID 53379985
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 123757557
1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
CID 123599027
1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
CID 123225479

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione (CID 90950346) is 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione is CC1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1c(F)ccc(F)c1Cl.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione?
The InChIKey is NHWUDISKBBBUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O2/c1-8-16(14-10(20)3-4-11(21)15(14)19)24(18(26)17(8)25)9-2-5-12-13(6-9)23-7-22-12/h2-8,16H,1H3,(H,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione has a molecular weight of 375.76 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 90950346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).