N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide

C35H37FN4O5 — CID 67009799

About N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide

N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide (PubChem CID 67009799) has the molecular formula C35H37FN4O5 and a molecular weight of 612.70 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
• PubChem CID: 67009799
• Molecular Formula: C35H37FN4O5
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.27
• IUPAC Name: N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
• SMILES: COc1ccc(N2CCN(CC(=O)NC(COCc3ccccc3)C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)CC2)cc1
• InChI: InChI=1S/C35H37FN4O5/c1-43-30-17-11-29(12-18-30)40-21-19-39(20-22-40)23-34(41)38-33(25-44-24-26-5-3-2-4-6-26)35(42)37-28-9-15-32(16-10-28)45-31-13-7-27(36)8-14-31/h2-18,33H,19-25H2,1H3,(H,37,42)(H,38,41)
• InChIKey: BEHISQNTTXCREA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide?

The IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide (CID 67009799) is N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide.

What is the SMILES notation for N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide?

The canonical SMILES for N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide is COc1ccc(N2CCN(CC(=O)NC(COCc3ccccc3)C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)CC2)cc1.

What is the InChIKey of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide?

The InChIKey is BEHISQNTTXCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O5/c1-43-30-17-11-29(12-18-30)40-21-19-39(20-22-40)23-34(41)38-33(25-44-24-26-5-3-2-4-6-26)35(42)37-28-9-15-32(16-10-28)45-31-13-7-27(36)8-14-31/h2-18,33H,19-25H2,1H3,(H,37,42)(H,38,41).

What are the key properties of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide?

N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide has a molecular weight of 612.70 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 67009799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).