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

C31H35FN4O4 — CID 42678149

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

N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide (PubChem CID 42678149) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
• PubChem CID: 42678149
• Molecular Formula: C31H35FN4O4
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
• SMILES: CCC(C(=O)N1CCN(c2ccc(NC(=O)COC)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C31H35FN4O4/c1-3-26(23-7-5-4-6-8-23)31(39)36-17-15-35(16-18-36)28-14-13-25(34-29(37)21-40-2)19-27(28)30(38)33-20-22-9-11-24(32)12-10-22/h4-14,19,26H,3,15-18,20-21H2,1-2H3,(H,33,38)(H,34,37)
• InChIKey: FZXWDOZTACDLEZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide (CID 42678149) is N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide is CCC(C(=O)N1CCN(c2ccc(NC(=O)COC)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1.

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

The InChIKey is FZXWDOZTACDLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-3-26(23-7-5-4-6-8-23)31(39)36-17-15-35(16-18-36)28-14-13-25(34-29(37)21-40-2)19-27(28)30(38)33-20-22-9-11-24(32)12-10-22/h4-14,19,26H,3,15-18,20-21H2,1-2H3,(H,33,38)(H,34,37).

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

N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide has a molecular weight of 546.64 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42678149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).