4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C28H33F3N6O4S — CID 22562972

About 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562972) has the molecular formula C28H33F3N6O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562972
• Molecular Formula: C28H33F3N6O4S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.22
• IUPAC Name: 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1=C(CCCCCCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C28H33F3N6O4S/c1-20-23(27(39)37(26(20)38)22-10-9-21(17-32)24(16-22)28(29,30)31)8-6-4-3-5-7-11-35-12-14-36(15-13-35)42(40,41)25-18-34(2)19-33-25/h9-10,16,18-19H,3-8,11-15H2,1-2H3
• InChIKey: HTZXRGVERVPLKR-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 119.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562972) is 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is HTZXRGVERVPLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4S/c1-20-23(27(39)37(26(20)38)22-10-9-21(17-32)24(16-22)28(29,30)31)8-6-4-3-5-7-11-35-12-14-36(15-13-35)42(40,41)25-18-34(2)19-33-25/h9-10,16,18-19H,3-8,11-15H2,1-2H3.

What are the key properties of 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 606.67 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).