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

C30H32F3N3O3 — CID 169272402

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

4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 169272402) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 169272402
• Molecular Formula: C30H32F3N3O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: CCOc1cccc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NCC(F)(F)F)cc3)CC2)c1
• InChI: InChI=1S/C30H32F3N3O3/c1-2-39-26-8-5-7-24(20-26)27-9-4-3-6-22(27)12-15-28(37)36-18-16-35(17-19-36)25-13-10-23(11-14-25)29(38)34-21-30(31,32)33/h3-11,13-14,20H,2,12,15-19,21H2,1H3,(H,34,38)
• InChIKey: FTJHYKBKBPUAHK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 169272402) is 4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is CCOc1cccc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NCC(F)(F)F)cc3)CC2)c1.

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

The InChIKey is FTJHYKBKBPUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-2-39-26-8-5-7-24(20-26)27-9-4-3-6-22(27)12-15-28(37)36-18-16-35(17-19-36)25-13-10-23(11-14-25)29(38)34-21-30(31,32)33/h3-11,13-14,20H,2,12,15-19,21H2,1H3,(H,34,38).

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

4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 539.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 169272402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).