2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

C31H32F2N4O5S — CID 68588495

About 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68588495) has the molecular formula C31H32F2N4O5S and a molecular weight of 610.68 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 68588495
• Molecular Formula: C31H32F2N4O5S
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.21
• IUPAC Name: 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• SMILES: CC(C)C(NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc(F)c(C(=O)NCc4ccc(F)cc4)c3)cc2)CC1)C(=O)O
• InChI: InChI=1S/C31H32F2N4O5S/c1-21(2)29(31(39)40)35-43(41,42)37-17-15-36(16-18-37)26-12-7-22(8-13-26)3-4-23-9-14-28(33)27(19-23)30(38)34-20-24-5-10-25(32)11-6-24/h5-14,19,21,29,35H,15-18,20H2,1-2H3,(H,34,38)(H,39,40)
• InChIKey: NOMTWFFSJQFBNZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 68588495) is 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc(F)c(C(=O)NCc4ccc(F)cc4)c3)cc2)CC1)C(=O)O.

What is the InChIKey of 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The InChIKey is NOMTWFFSJQFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O5S/c1-21(2)29(31(39)40)35-43(41,42)37-17-15-36(16-18-37)26-12-7-22(8-13-26)3-4-23-9-14-28(33)27(19-23)30(38)34-20-24-5-10-25(32)11-6-24/h5-14,19,21,29,35H,15-18,20H2,1-2H3,(H,34,38)(H,39,40).

What are the key properties of 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 610.68 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68588495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).