tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

C26H32F5N3O4S — CID 58623121

IUPACtert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C26H32F5N3O4S/c1-5-34-14-12-24(13-15-34,22(35)38-23(2,3)4)39(36,37)20-8-6-18(7-9-20)21-17-32-19(16-33-21)10-11-25(27,28)26(29,30)31/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyOXPFHSUEKGFVKG-UHFFFAOYSA-N
MW577.62 g/mol
LogP5.24
Rot. Bonds8

About tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623121) has the molecular formula C26H32F5N3O4S and a molecular weight of 577.62 g/mol. Its IUPAC name is tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623121
Molecular FormulaC26H32F5N3O4S
Molecular Weight577.62 g/mol
Exact Mass577.20
IUPAC Nametert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C26H32F5N3O4S/c1-5-34-14-12-24(13-15-34,22(35)38-23(2,3)4)39(36,37)20-8-6-18(7-9-20)21-17-32-19(16-33-21)10-11-25(27,28)26(29,30)31/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyOXPFHSUEKGFVKG-UHFFFAOYSA-N
XLogP5.24
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623121) is tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is CCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is OXPFHSUEKGFVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F5N3O4S/c1-5-34-14-12-24(13-15-34,22(35)38-23(2,3)4)39(36,37)20-8-6-18(7-9-20)21-17-32-19(16-33-21)10-11-25(27,28)26(29,30)31/h6-9,16-17H,5,10-15H2,1-4H3.
What are the key properties of tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 577.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).