5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide

C30H33FN4O3 — CID 93144669

About 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide

5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide (PubChem CID 93144669) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
• PubChem CID: 93144669
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
• SMILES: CC[C@H](C(=O)N1CCN(c2ccc(NC(C)=O)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C30H33FN4O3/c1-3-26(23-7-5-4-6-8-23)30(38)35-17-15-34(16-18-35)28-14-13-25(33-21(2)36)19-27(28)29(37)32-20-22-9-11-24(31)12-10-22/h4-14,19,26H,3,15-18,20H2,1-2H3,(H,32,37)(H,33,36)/t26-/m0/s1
• InChIKey: JYLVQAQLQVNFOS-SANMLTNESA-N
• XLogP: 4.56
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide?

The IUPAC name of 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide (CID 93144669) is 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide?

The canonical SMILES for 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide is CC[C@H](C(=O)N1CCN(c2ccc(NC(C)=O)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1.

What is the InChIKey of 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide?

The InChIKey is JYLVQAQLQVNFOS-SANMLTNESA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-3-26(23-7-5-4-6-8-23)30(38)35-17-15-34(16-18-35)28-14-13-25(33-21(2)36)19-27(28)29(37)32-20-22-9-11-24(31)12-10-22/h4-14,19,26H,3,15-18,20H2,1-2H3,(H,32,37)(H,33,36)/t26-/m0/s1.

What are the key properties of 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide?

5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 93144669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).