tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate

C22H31F5N4O5S — CID 21069272

IUPACtert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C22H31F5N4O5S/c1-19(2,3)36-18(32)20(6-12-35-13-7-20)37(33,34)31-10-8-30(9-11-31)17-15-28-16(14-29-17)4-5-21(23,24)22(25,26)27/h14-15H,4-13H2,1-3H3
InChIKeyVWIJUVFJNSWTQR-UHFFFAOYSA-N
MW558.57 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069272) has the molecular formula C22H31F5N4O5S and a molecular weight of 558.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069272
Molecular FormulaC22H31F5N4O5S
Molecular Weight558.57 g/mol
Exact Mass558.19
IUPAC Nametert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C22H31F5N4O5S/c1-19(2,3)36-18(32)20(6-12-35-13-7-20)37(33,34)31-10-8-30(9-11-31)17-15-28-16(14-29-17)4-5-21(23,24)22(25,26)27/h14-15H,4-13H2,1-3H3
InChIKeyVWIJUVFJNSWTQR-UHFFFAOYSA-N
XLogP2.95
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068965
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068968
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068969
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068983
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 21931174
4-[4-[5-(3,3,4,4,4-Pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid
CID 21931217
N-chloro-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 140077252
4-[4-[5-(4,4,4-Trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide
CID 142824963
Tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
CID 159943748
Tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid
CID 161815526
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
CID 162310772
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
CID 162315266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate (CID 21069272) is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is VWIJUVFJNSWTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5N4O5S/c1-19(2,3)36-18(32)20(6-12-35-13-7-20)37(33,34)31-10-8-30(9-11-31)17-15-28-16(14-29-17)4-5-21(23,24)22(25,26)27/h14-15H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 558.57 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]piperazin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).