1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide

C22H25F5N4O4S — CID 10414809

About 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide

1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 10414809) has the molecular formula C22H25F5N4O4S and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
• PubChem CID: 10414809
• Molecular Formula: C22H25F5N4O4S
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.15
• IUPAC Name: 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
• SMILES: CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
• InChI: InChI=1S/C22H25F5N4O4S/c1-2-31-11-9-20(10-12-31,19(32)30-33)36(34,35)17-5-3-15(4-6-17)18-14-28-16(13-29-18)7-8-21(23,24)22(25,26)27/h3-6,13-14,33H,2,7-12H2,1H3,(H,30,32)
• InChIKey: YDQLRVRQPAFQFY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?

The IUPAC name of 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (CID 10414809) is 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?

The canonical SMILES for 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.

What is the InChIKey of 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?

The InChIKey is YDQLRVRQPAFQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4O4S/c1-2-31-11-9-20(10-12-31,19(32)30-33)36(34,35)17-5-3-15(4-6-17)18-14-28-16(13-29-18)7-8-21(23,24)22(25,26)27/h3-6,13-14,33H,2,7-12H2,1H3,(H,30,32).

What are the key properties of 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?

1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 536.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 10414809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).