4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C28H25F5N4O3 — CID 22562895

About 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562895) has the molecular formula C28H25F5N4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562895
• Molecular Formula: C28H25F5N4O3
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.18
• IUPAC Name: 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1=C(CCCCN2CCN(C(=O)c3c(F)cccc3F)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C28H25F5N4O3/c1-17-20(26(39)37(25(17)38)19-9-8-18(16-34)21(15-19)28(31,32)33)5-2-3-10-35-11-13-36(14-12-35)27(40)24-22(29)6-4-7-23(24)30/h4,6-9,15H,2-3,5,10-14H2,1H3
• InChIKey: NXRZAUZUJCQMSZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	4.67
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-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562895) is 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCN2CCN(C(=O)c3c(F)cccc3F)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is NXRZAUZUJCQMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O3/c1-17-20(26(39)37(25(17)38)19-9-8-18(16-34)21(15-19)28(31,32)33)5-2-3-10-35-11-13-36(14-12-35)27(40)24-22(29)6-4-7-23(24)30/h4,6-9,15H,2-3,5,10-14H2,1H3.

What are the key properties of 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 560.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).