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

C28H38F2N4O6S — CID 58623216

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

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide (PubChem CID 58623216) has the molecular formula C28H38F2N4O6S and a molecular weight of 596.70 g/mol. Its IUPAC name is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
• PubChem CID: 58623216
• Molecular Formula: C28H38F2N4O6S
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.25
• IUPAC Name: 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
• SMILES: COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1
• InChI: InChI=1S/C28H38F2N4O6S/c1-27(29,30)11-10-22-19-32-24(20-31-22)21-6-8-23(9-7-21)41(36,37)28(12-14-34(15-13-28)16-18-38-2)26(35)33-40-25-5-3-4-17-39-25/h6-9,19-20,25H,3-5,10-18H2,1-2H3,(H,33,35)
• InChIKey: LGIFDZWZGWEARV-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The IUPAC name of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide (CID 58623216) is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide.

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

The canonical SMILES for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide is COCCN1CCC(C(=O)NOC2CCCCO2)(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-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The InChIKey is LGIFDZWZGWEARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N4O6S/c1-27(29,30)11-10-22-19-32-24(20-31-22)21-6-8-23(9-7-21)41(36,37)28(12-14-34(15-13-28)16-18-38-2)26(35)33-40-25-5-3-4-17-39-25/h6-9,19-20,25H,3-5,10-18H2,1-2H3,(H,33,35).

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

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide is sourced from PubChem (CID 58623216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).