4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

C23H30F2N4O5S — CID 58623203

About 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 58623203) has the molecular formula C23H30F2N4O5S and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
• PubChem CID: 58623203
• Molecular Formula: C23H30F2N4O5S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
• SMILES: COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1
• InChI: InChI=1S/C23H30F2N4O5S/c1-22(24,25)8-7-18-15-27-20(16-26-18)17-3-5-19(6-4-17)35(32,33)23(21(30)28-31)9-11-29(12-10-23)13-14-34-2/h3-6,15-16,31H,7-14H2,1-2H3,(H,28,30)
• InChIKey: WLCYVTTXSVXCPU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The IUPAC name of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 58623203) is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1.

What is the InChIKey of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The InChIKey is WLCYVTTXSVXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O5S/c1-22(24,25)8-7-18-15-27-20(16-26-18)17-3-5-19(6-4-17)35(32,33)23(21(30)28-31)9-11-29(12-10-23)13-14-34-2/h3-6,15-16,31H,7-14H2,1-2H3,(H,28,30).

What are the key properties of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 58623203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).