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

C35H35FN4O3 — CID 98259516

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

5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide (PubChem CID 98259516) has the molecular formula C35H35FN4O3 and a molecular weight of 578.69 g/mol. Its IUPAC name is 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
• PubChem CID: 98259516
• Molecular Formula: C35H35FN4O3
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.27
• IUPAC Name: 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
• SMILES: CC[C@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C35H35FN4O3/c1-2-30(26-9-5-3-6-10-26)35(43)40-21-19-39(20-22-40)32-18-17-29(38-33(41)27-11-7-4-8-12-27)23-31(32)34(42)37-24-25-13-15-28(36)16-14-25/h3-18,23,30H,2,19-22,24H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1
• InChIKey: RHFDXQVHOKZFAP-PMERELPUSA-N
• XLogP: 5.85
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.85
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 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide?

The IUPAC name of 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide (CID 98259516) is 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide is CC[C@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1.

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

The InChIKey is RHFDXQVHOKZFAP-PMERELPUSA-N. The full InChI is InChI=1S/C35H35FN4O3/c1-2-30(26-9-5-3-6-10-26)35(43)40-21-19-39(20-22-40)32-18-17-29(38-33(41)27-11-7-4-8-12-27)23-31(32)34(42)37-24-25-13-15-28(36)16-14-25/h3-18,23,30H,2,19-22,24H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1.

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

5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide has a molecular weight of 578.69 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 98259516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).