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

C28H36F2N4O5S — CID 58623267

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

1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide (PubChem CID 58623267) has the molecular formula C28H36F2N4O5S and a molecular weight of 578.68 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide
• PubChem CID: 58623267
• Molecular Formula: C28H36F2N4O5S
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.24
• IUPAC Name: 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide
• SMILES: CC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCN(C4CC4)CC3)cc2)cn1
• InChI: InChI=1S/C28H36F2N4O5S/c1-27(29,30)12-11-21-18-32-24(19-31-21)20-5-9-23(10-6-20)40(36,37)28(13-15-34(16-14-28)22-7-8-22)26(35)33-39-25-4-2-3-17-38-25/h5-6,9-10,18-19,22,25H,2-4,7-8,11-17H2,1H3,(H,33,35)
• InChIKey: SPBLCMLJBAJJQR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide (CID 58623267) is 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide.

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

The canonical SMILES for 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide is CC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCN(C4CC4)CC3)cc2)cn1.

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

The InChIKey is SPBLCMLJBAJJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O5S/c1-27(29,30)12-11-21-18-32-24(19-31-21)20-5-9-23(10-6-20)40(36,37)28(13-15-34(16-14-28)22-7-8-22)26(35)33-39-25-4-2-3-17-38-25/h5-6,9-10,18-19,22,25H,2-4,7-8,11-17H2,1H3,(H,33,35).

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

1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide is sourced from PubChem (CID 58623267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).