tert-butyl 1-(2-methoxyethyl)-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

C51H62F10N6O9S2 — CID 158133968

IUPACtert-butyl 1-(2-methoxyethyl)-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
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCNCC1.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C27H34F5N3O5S.C24H28F5N3O4S/c1-24(2,3)40-23(36)25(11-13-35(14-12-25)15-16-39-4)41(37,38)21-7-5-19(6-8-21)22-18-33-20(17-34-22)9-10-26(28,29)27(30,31)32;1-21(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/h5-8,17-18H,9-16H2,1-4H3;4-7,14-15,30H,8-13H2,1-3H3
InChIKeyFTCSSGZZKLGLMJ-UHFFFAOYSA-N
MW1157.20 g/mol
LogP9.38
Rot. Bonds17

About tert-butyl 1-(2-methoxyethyl)-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

tert-butyl 1-(2-methoxyethyl)-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 158133968) has the molecular formula C51H62F10N6O9S2 and a molecular weight of 1157.20 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxyethyl)-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.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxyethyl)-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 CID158133968
Molecular FormulaC51H62F10N6O9S2
Molecular Weight1157.20 g/mol
Exact Mass1156.39
IUPAC Nametert-butyl 1-(2-methoxyethyl)-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
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCNCC1.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C27H34F5N3O5S.C24H28F5N3O4S/c1-24(2,3)40-23(36)25(11-13-35(14-12-25)15-16-39-4)41(37,38)21-7-5-19(6-8-21)22-18-33-20(17-34-22)9-10-26(28,29)27(30,31)32;1-21(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/h5-8,17-18H,9-16H2,1-4H3;4-7,14-15,30H,8-13H2,1-3H3
InChIKeyFTCSSGZZKLGLMJ-UHFFFAOYSA-N
XLogP9.38
TPSA196.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.20
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 1-(2-methoxyethyl)-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 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
Tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623046
Tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623106
Tert-butyl 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623121
Tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623122
Tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623135
Tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623178
Tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623185
Tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623188
Tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate
CID 58623237
1-(2-methoxy-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 60108349
1-cyclopropyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic Acid Tert-Butyl Ester
CID 60108366

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methoxyethyl)-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?
The IUPAC name of tert-butyl 1-(2-methoxyethyl)-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 (CID 158133968) is tert-butyl 1-(2-methoxyethyl)-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.
What is the SMILES notation for tert-butyl 1-(2-methoxyethyl)-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?
The canonical SMILES for tert-butyl 1-(2-methoxyethyl)-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 is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCNCC1.COCCN1CCC(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-(2-methoxyethyl)-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?
The InChIKey is FTCSSGZZKLGLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F5N3O5S.C24H28F5N3O4S/c1-24(2,3)40-23(36)25(11-13-35(14-12-25)15-16-39-4)41(37,38)21-7-5-19(6-8-21)22-18-33-20(17-34-22)9-10-26(28,29)27(30,31)32;1-21(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/h5-8,17-18H,9-16H2,1-4H3;4-7,14-15,30H,8-13H2,1-3H3.
What are the key properties of tert-butyl 1-(2-methoxyethyl)-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?
tert-butyl 1-(2-methoxyethyl)-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 1157.20 g/mol, XLogP of 9.38, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxyethyl)-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 is sourced from PubChem (CID 158133968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).