2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

C31H36FN5O3 — CID 42676775

About 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 42676775) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 42676775
• Molecular Formula: C31H36FN5O3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CN(Cc4ccc(F)cc4)C(=O)NC(C)C)cc3)CC2)cc1
• InChI: InChI=1S/C31H36FN5O3/c1-22(2)33-31(40)37(20-24-6-10-26(32)11-7-24)21-29(38)34-27-12-14-28(15-13-27)35-16-18-36(19-17-35)30(39)25-8-4-23(3)5-9-25/h4-15,22H,16-21H2,1-3H3,(H,33,40)(H,34,38)
• InChIKey: HFOZCOCBTIZILG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.66
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 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 42676775) is 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CN(Cc4ccc(F)cc4)C(=O)NC(C)C)cc3)CC2)cc1.

What is the InChIKey of 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is HFOZCOCBTIZILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-22(2)33-31(40)37(20-24-6-10-26(32)11-7-24)21-29(38)34-27-12-14-28(15-13-27)35-16-18-36(19-17-35)30(39)25-8-4-23(3)5-9-25/h4-15,22H,16-21H2,1-3H3,(H,33,40)(H,34,38).

What are the key properties of 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 545.66 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 42676775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).