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

C53H65F10N7O9S2 — CID 158233059

IUPACtert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.CCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C27H33F5N4O5S.C26H32F5N3O4S/c1-2-36-14-12-25(13-15-36,24(37)35-41-23-5-3-4-16-40-23)42(38,39)21-8-6-19(7-9-21)22-18-33-20(17-34-22)10-11-26(28,29)27(30,31)32;1-5-34-14-12-24(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/h6-9,17-18,23H,2-5,10-16H2,1H3,(H,35,37);6-9,16-17H,5,10-15H2,1-4H3
InChIKeyGEPUDEVMOLXFDH-UHFFFAOYSA-N
MW1198.26 g/mol
LogP9.72
Rot. Bonds18

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

tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 158233059) has the molecular formula C53H65F10N7O9S2 and a molecular weight of 1198.26 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;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID158233059
Molecular FormulaC53H65F10N7O9S2
Molecular Weight1198.26 g/mol
Exact Mass1197.41
IUPAC Nametert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.CCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C27H33F5N4O5S.C26H32F5N3O4S/c1-2-36-14-12-25(13-15-36,24(37)35-41-23-5-3-4-16-40-23)42(38,39)21-8-6-19(7-9-21)22-18-33-20(17-34-22)10-11-26(28,29)27(30,31)32;1-5-34-14-12-24(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/h6-9,17-18,23H,2-5,10-16H2,1H3,(H,35,37);6-9,16-17H,5,10-15H2,1-4H3
InChIKeyGEPUDEVMOLXFDH-UHFFFAOYSA-N
XLogP9.72
TPSA200.18 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.26
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-Benzyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic acid tert-butyl ester
CID 58623044
N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623067
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623082
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623087
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623109
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623116
1-Cyclopropyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic acid (tetrahydro-pyran-2-yloxy)-amide
CID 58623136
4-{4-[5-(3,3,4,4,4-Pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-tetrahydro-pyran-4-carboxylic acid (tetrahydro-pyran-2-yloxy)-amide
CID 58623161
1-ethyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic Acid (tetrahydro-pyran-2-yloxy)-amide
CID 58623181
4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 58623216
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623226
[4-({4-[5-(3, 3, 4, 4, 4-pentafluorobutyl)(2-pyridyl)]phenyl}sulfonyl)perhydro-2H-pyran-4-yl]-N-perhydro-2H-pyran-2-yloxycarboxamide
CID 58623247

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;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (CID 158233059) is tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.
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;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is CCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.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;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is GEPUDEVMOLXFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N4O5S.C26H32F5N3O4S/c1-2-36-14-12-25(13-15-36,24(37)35-41-23-5-3-4-16-40-23)42(38,39)21-8-6-19(7-9-21)22-18-33-20(17-34-22)10-11-26(28,29)27(30,31)32;1-5-34-14-12-24(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/h6-9,17-18,23H,2-5,10-16H2,1H3,(H,35,37);6-9,16-17H,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;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 1198.26 g/mol, XLogP of 9.72, 18 rotatable bonds, 1 hydrogen bond donors, and 15 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;1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 158233059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).