4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C27H33F3N4O3 — CID 22562821

About 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562821) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562821
• Molecular Formula: C27H33F3N4O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1=C(CCCCCN2CCN(C(=O)CC(C)C)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C27H33F3N4O3/c1-18(2)15-24(35)33-13-11-32(12-14-33)10-6-4-5-7-22-19(3)25(36)34(26(22)37)21-9-8-20(17-31)23(16-21)27(28,29)30/h8-9,16,18H,4-7,10-15H2,1-3H3
• InChIKey: IAGLPDKQZDIDBD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562821) is 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCN2CCN(C(=O)CC(C)C)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is IAGLPDKQZDIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-18(2)15-24(35)33-13-11-32(12-14-33)10-6-4-5-7-22-19(3)25(36)34(26(22)37)21-9-8-20(17-31)23(16-21)27(28,29)30/h8-9,16,18H,4-7,10-15H2,1-3H3.

What are the key properties of 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 518.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).