4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide

C29H38FN3O4S — CID 159046194

About 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide (PubChem CID 159046194) has the molecular formula C29H38FN3O4S and a molecular weight of 543.71 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
• PubChem CID: 159046194
• Molecular Formula: C29H38FN3O4S
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
• SMILES: Cc1ccc([C@@H]2CC2CCCCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
• InChI: InChI=1S/C29H38FN3O4S/c1-21-8-10-22(11-9-21)26-20-24(26)6-4-3-5-7-27(31-28(34)23-12-14-25(30)15-13-23)29(35)32-16-18-33(19-17-32)38(2,36)37/h8-15,24,26-27H,3-7,16-20H2,1-2H3,(H,31,34)/t24?,26-,27-/m0/s1
• InChIKey: JMMMJSNRMIIAQY-AXJMSPCVSA-N
• XLogP: 4.09
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide (CID 159046194) is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide is Cc1ccc([C@@H]2CC2CCCCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1.

What is the InChIKey of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?

The InChIKey is JMMMJSNRMIIAQY-AXJMSPCVSA-N. The full InChI is InChI=1S/C29H38FN3O4S/c1-21-8-10-22(11-9-21)26-20-24(26)6-4-3-5-7-27(31-28(34)23-12-14-25(30)15-13-23)29(35)32-16-18-33(19-17-32)38(2,36)37/h8-15,24,26-27H,3-7,16-20H2,1-2H3,(H,31,34)/t24?,26-,27-/m0/s1.

What are the key properties of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide has a molecular weight of 543.71 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide is sourced from PubChem (CID 159046194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).