4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C33H38F3N5O3 — CID 22562420

About 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 22562420) has the molecular formula C33H38F3N5O3 and a molecular weight of 609.69 g/mol. Its IUPAC name is 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• PubChem CID: 22562420
• Molecular Formula: C33H38F3N5O3
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.29
• IUPAC Name: 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• SMILES: CC1=C(CCCCCCN2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C33H38F3N5O3/c1-22(2)24-9-12-26(13-10-24)38-32(44)40-18-16-39(17-19-40)15-7-5-4-6-8-28-23(3)30(42)41(31(28)43)27-14-11-25(21-37)29(20-27)33(34,35)36/h9-14,20,22H,4-8,15-19H2,1-3H3,(H,38,44)
• InChIKey: XHZMPUGCFBJZNC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 96.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
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-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 22562420) is 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC1=C(CCCCCCN2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The InChIKey is XHZMPUGCFBJZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O3/c1-22(2)24-9-12-26(13-10-24)38-32(44)40-18-16-39(17-19-40)15-7-5-4-6-8-28-23(3)30(42)41(31(28)43)27-14-11-25(21-37)29(20-27)33(34,35)36/h9-14,20,22H,4-8,15-19H2,1-3H3,(H,38,44).

What are the key properties of 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 609.69 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22562420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).