1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

C28H34F5N3O5S — CID 58623109

About 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 58623109) has the molecular formula C28H34F5N3O5S and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
• PubChem CID: 58623109
• Molecular Formula: C28H34F5N3O5S
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.21
• IUPAC Name: 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
• SMILES: CCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
• InChI: InChI=1S/C28H34F5N3O5S/c1-2-36-16-14-26(15-17-36,25(37)35-41-24-5-3-4-18-40-24)42(38,39)22-9-7-21(8-10-22)23-11-6-20(19-34-23)12-13-27(29,30)28(31,32)33/h6-11,19,24H,2-5,12-18H2,1H3,(H,35,37)
• InChIKey: GOONQRPNQCZZOK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?

The IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (CID 58623109) is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is CCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.

What is the InChIKey of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?

The InChIKey is GOONQRPNQCZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F5N3O5S/c1-2-36-16-14-26(15-17-36,25(37)35-41-24-5-3-4-18-40-24)42(38,39)22-9-7-21(8-10-22)23-11-6-20(19-34-23)12-13-27(29,30)28(31,32)33/h6-11,19,24H,2-5,12-18H2,1H3,(H,35,37).

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

1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 619.65 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58623109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).