4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H26ClF3N4O5S — CID 154181374

About 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 154181374) has the molecular formula C28H26ClF3N4O5S and a molecular weight of 623.05 g/mol. Its IUPAC name is 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 154181374
• Molecular Formula: C28H26ClF3N4O5S
• Molecular Weight: 623.05 g/mol
• Exact Mass: 622.13
• IUPAC Name: 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CC=CCN1CC(c2ccc(S(C)(=O)=O)c(Cl)c2)CC1=O
• InChI: InChI=1S/C28H26ClF3N4O5S/c1-27(2)25(38)36(20-8-6-18(15-33)21(14-20)28(30,31)32)26(39)35(27)11-5-4-10-34-16-19(13-24(34)37)17-7-9-23(22(29)12-17)42(3,40)41/h4-9,12,14,19H,10-11,13,16H2,1-3H3
• InChIKey: HMNWTOLFPWTSLC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 118.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.05
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 154181374) is 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CC=CCN1CC(c2ccc(S(C)(=O)=O)c(Cl)c2)CC1=O.

What is the InChIKey of 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is HMNWTOLFPWTSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O5S/c1-27(2)25(38)36(20-8-6-18(15-33)21(14-20)28(30,31)32)26(39)35(27)11-5-4-10-34-16-19(13-24(34)37)17-7-9-23(22(29)12-17)42(3,40)41/h4-9,12,14,19H,10-11,13,16H2,1-3H3.

What are the key properties of 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 623.05 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(3-chloro-4-methylsulfonylphenyl)-2-oxopyrrolidin-1-yl]but-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 154181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).