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

C29H28ClF3N4O3 — CID 22563163

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

4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22563163) has the molecular formula C29H28ClF3N4O3 and a molecular weight of 573.02 g/mol. Its IUPAC name is 4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22563163
• Molecular Formula: C29H28ClF3N4O3
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.18
• IUPAC Name: 4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1=C(CCCCCN2CCN(C(=O)c3ccccc3Cl)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C29H28ClF3N4O3/c1-19-22(28(40)37(26(19)38)21-11-10-20(18-34)24(17-21)29(31,32)33)7-3-2-6-12-35-13-15-36(16-14-35)27(39)23-8-4-5-9-25(23)30/h4-5,8-11,17H,2-3,6-7,12-16H2,1H3
• InChIKey: FRYREYAORZBFSJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	5.44
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-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22563163) is 4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCN2CCN(C(=O)c3ccccc3Cl)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.

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

The InChIKey is FRYREYAORZBFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3/c1-19-22(28(40)37(26(19)38)21-11-10-20(18-34)24(17-21)29(31,32)33)7-3-2-6-12-35-13-15-36(16-14-35)27(39)23-8-4-5-9-25(23)30/h4-5,8-11,17H,2-3,6-7,12-16H2,1H3.

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

4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 573.02 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22563163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).