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

C35H35FN4O3 — CID 3978424

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

N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide (PubChem CID 3978424) has the molecular formula C35H35FN4O3 and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
• PubChem CID: 3978424
• Molecular Formula: C35H35FN4O3
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.27
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)C3CC3c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C35H35FN4O3/c1-43-33-10-6-5-9-32(33)40-19-17-39(18-20-40)31-16-15-27(38-35(42)29-22-28(29)25-7-3-2-4-8-25)21-30(31)34(41)37-23-24-11-13-26(36)14-12-24/h2-16,21,28-29H,17-20,22-23H2,1H3,(H,37,41)(H,38,42)
• InChIKey: IXYWURUYGVTJFY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.83
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]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide (CID 3978424) is N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)C3CC3c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1.

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

The InChIKey is IXYWURUYGVTJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O3/c1-43-33-10-6-5-9-32(33)40-19-17-39(18-20-40)31-16-15-27(38-35(42)29-22-28(29)25-7-3-2-4-8-25)21-30(31)34(41)37-23-24-11-13-26(36)14-12-24/h2-16,21,28-29H,17-20,22-23H2,1H3,(H,37,41)(H,38,42).

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

N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide has a molecular weight of 578.69 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 3978424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).