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

C24H28F5N3O4S — CID 58623106

IUPACtert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCNCC1
InChIInChI=1S/C24H28F5N3O4S/c1-21(2,3)36-20(33)22(10-12-30-13-11-22)37(34,35)18-6-4-16(5-7-18)19-15-31-17(14-32-19)8-9-23(25,26)24(27,28)29/h4-7,14-15,30H,8-13H2,1-3H3
InChIKeyTYNYSIOVOPDGMI-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.51
Rot. Bonds7

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

tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623106) has the molecular formula C24H28F5N3O4S and a molecular weight of 549.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623106
Molecular FormulaC24H28F5N3O4S
Molecular Weight549.56 g/mol
Exact Mass549.17
IUPAC Nametert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCNCC1
InChIInChI=1S/C24H28F5N3O4S/c1-21(2,3)36-20(33)22(10-12-30-13-11-22)37(34,35)18-6-4-16(5-7-18)19-15-31-17(14-32-19)8-9-23(25,26)24(27,28)29/h4-7,14-15,30H,8-13H2,1-3H3
InChIKeyTYNYSIOVOPDGMI-UHFFFAOYSA-N
XLogP4.51
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
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 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623106) is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCNCC1.
What is the InChIKey of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is TYNYSIOVOPDGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N3O4S/c1-21(2,3)36-20(33)22(10-12-30-13-11-22)37(34,35)18-6-4-16(5-7-18)19-15-31-17(14-32-19)8-9-23(25,26)24(27,28)29/h4-7,14-15,30H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 549.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).