4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride

C22H30Cl2F2N4O4S — CID 169425851

About 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride (PubChem CID 169425851) has the molecular formula C22H30Cl2F2N4O4S and a molecular weight of 555.48 g/mol. Its IUPAC name is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
• PubChem CID: 169425851
• Molecular Formula: C22H30Cl2F2N4O4S
• Molecular Weight: 555.48 g/mol
• Exact Mass: 554.13
• IUPAC Name: 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
• SMILES: CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C22H28F2N4O4S.2ClH/c1-3-28-12-10-22(11-13-28,20(29)27-30)33(31,32)18-6-4-16(5-7-18)19-15-25-17(14-26-19)8-9-21(2,23)24;;/h4-7,14-15,30H,3,8-13H2,1-2H3,(H,27,29);2*1H
• InChIKey: FCTHITJNKYBWKC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	3.71
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?

The IUPAC name of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride (CID 169425851) is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride.

What is the SMILES notation for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?

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

What is the InChIKey of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?

The InChIKey is FCTHITJNKYBWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O4S.2ClH/c1-3-28-12-10-22(11-13-28,20(29)27-30)33(31,32)18-6-4-16(5-7-18)19-15-25-17(14-26-19)8-9-21(2,23)24;;/h4-7,14-15,30H,3,8-13H2,1-2H3,(H,27,29);2*1H.

What are the key properties of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride has a molecular weight of 555.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 169425851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).