4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C31H31F3N4O5 — CID 22563054

About 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22563054) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22563054
• Molecular Formula: C31H31F3N4O5
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.22
• IUPAC Name: 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1=C(CCCCCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C31H31F3N4O5/c1-20-24(30(41)38(28(20)39)23-9-7-22(18-35)25(17-23)31(32,33)34)6-4-2-3-5-11-36-12-14-37(15-13-36)29(40)21-8-10-26-27(16-21)43-19-42-26/h7-10,16-17H,2-6,11-15,19H2,1H3
• InChIKey: ASKMRLGPUMLCRJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 103.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22563054) is 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.

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

The InChIKey is ASKMRLGPUMLCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O5/c1-20-24(30(41)38(28(20)39)23-9-7-22(18-35)25(17-23)31(32,33)34)6-4-2-3-5-11-36-12-14-37(15-13-36)29(40)21-8-10-26-27(16-21)43-19-42-26/h7-10,16-17H,2-6,11-15,19H2,1H3.

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

4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 596.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22563054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).