2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide

C32H37FN4O4 — CID 91255088

About 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide

2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide (PubChem CID 91255088) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
• PubChem CID: 91255088
• Molecular Formula: C32H37FN4O4
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.28
• IUPAC Name: 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
• SMILES: CC(=O)NC(Cc1ccc(F)cc1)C(=O)N1CCN(CC(Cc2ccc3ccccc3c2)C(N)=O)C(=O)C1C(C)C
• InChI: InChI=1S/C32H37FN4O4/c1-20(2)29-32(41)36(19-26(30(34)39)17-23-8-11-24-6-4-5-7-25(24)16-23)14-15-37(29)31(40)28(35-21(3)38)18-22-9-12-27(33)13-10-22/h4-13,16,20,26,28-29H,14-15,17-19H2,1-3H3,(H2,34,39)(H,35,38)
• InChIKey: AFTDZQLMGKAISO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide?

The IUPAC name of 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide (CID 91255088) is 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide.

What is the SMILES notation for 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide?

The canonical SMILES for 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide is CC(=O)NC(Cc1ccc(F)cc1)C(=O)N1CCN(CC(Cc2ccc3ccccc3c2)C(N)=O)C(=O)C1C(C)C.

What is the InChIKey of 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide?

The InChIKey is AFTDZQLMGKAISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-20(2)29-32(41)36(19-26(30(34)39)17-23-8-11-24-6-4-5-7-25(24)16-23)14-15-37(29)31(40)28(35-21(3)38)18-22-9-12-27(33)13-10-22/h4-13,16,20,26,28-29H,14-15,17-19H2,1-3H3,(H2,34,39)(H,35,38).

What are the key properties of 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide?

2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide has a molecular weight of 560.67 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 91255088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).