4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C31H30F3N5O4S — CID 91043632

About 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91043632) has the molecular formula C31H30F3N5O4S and a molecular weight of 625.67 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 91043632
• Molecular Formula: C31H30F3N5O4S
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.20
• IUPAC Name: 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C31H30F3N5O4S/c1-30(2)28(40)39(24-13-10-21(19-35)26(18-24)31(32,33)34)29(41)38(30)20-22-8-4-5-9-27(22)36-23-11-14-25(15-12-23)44(42,43)37-16-6-3-7-17-37/h4-5,8-15,18,36H,3,6-7,16-17,20H2,1-2H3
• InChIKey: APXFKSUZJKYRCX-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 91043632) is 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is APXFKSUZJKYRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O4S/c1-30(2)28(40)39(24-13-10-21(19-35)26(18-24)31(32,33)34)29(41)38(30)20-22-8-4-5-9-27(22)36-23-11-14-25(15-12-23)44(42,43)37-16-6-3-7-17-37/h4-5,8-15,18,36H,3,6-7,16-17,20H2,1-2H3.

What are the key properties of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 625.67 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91043632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).