4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

C30H28F3N3O3 — CID 169272202

About 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 169272202) has the molecular formula C30H28F3N3O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 169272202
• Molecular Formula: C30H28F3N3O3
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: CCOc1cccc(C#Cc2ccccc2C(=O)N2CCN(c3ccc(C(=O)NCC(F)(F)F)cc3)CC2)c1
• InChI: InChI=1S/C30H28F3N3O3/c1-2-39-26-8-5-6-22(20-26)10-11-23-7-3-4-9-27(23)29(38)36-18-16-35(17-19-36)25-14-12-24(13-15-25)28(37)34-21-30(31,32)33/h3-9,12-15,20H,2,16-19,21H2,1H3,(H,34,37)
• InChIKey: NMRPGMAWNOGPSB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 169272202) is 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is CCOc1cccc(C#Cc2ccccc2C(=O)N2CCN(c3ccc(C(=O)NCC(F)(F)F)cc3)CC2)c1.

What is the InChIKey of 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is NMRPGMAWNOGPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O3/c1-2-39-26-8-5-6-22(20-26)10-11-23-7-3-4-9-27(23)29(38)36-18-16-35(17-19-36)25-14-12-24(13-15-25)28(37)34-21-30(31,32)33/h3-9,12-15,20H,2,16-19,21H2,1H3,(H,34,37).

What are the key properties of 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 169272202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).