tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

C50H58F8N2O10S2 — CID 157287138

IUPACtert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1.CCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H31F4NO5S.C24H27F4NO5S/c1-5-31-16-14-25(15-17-31,23(32)36-24(2,3)4)37(33,34)21-12-8-19(9-13-21)18-6-10-20(11-7-18)35-26(29,30)22(27)28;1-22(2,3)34-21(30)23(12-14-29-15-13-23)35(31,32)19-10-6-17(7-11-19)16-4-8-18(9-5-16)33-24(27,28)20(25)26/h6-13,22H,5,14-17H2,1-4H3;4-11,20,29H,12-15H2,1-3H3
InChIKeyBAJDQEFRLFIOMX-UHFFFAOYSA-N
MW1063.14 g/mol
LogP10.39
Rot. Bonds15

About tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 157287138) has the molecular formula C50H58F8N2O10S2 and a molecular weight of 1063.14 g/mol. Its IUPAC name is tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID157287138
Molecular FormulaC50H58F8N2O10S2
Molecular Weight1063.14 g/mol
Exact Mass1062.34
IUPAC Nametert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1.CCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H31F4NO5S.C24H27F4NO5S/c1-5-31-16-14-25(15-17-31,23(32)36-24(2,3)4)37(33,34)21-12-8-19(9-13-21)18-6-10-20(11-7-18)35-26(29,30)22(27)28;1-22(2,3)34-21(30)23(12-14-29-15-13-23)35(31,32)19-10-6-17(7-11-19)16-4-8-18(9-5-16)33-24(27,28)20(25)26/h6-13,22H,5,14-17H2,1-4H3;4-11,20,29H,12-15H2,1-3H3
InChIKeyBAJDQEFRLFIOMX-UHFFFAOYSA-N
XLogP10.39
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.14
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-{[4'-(1,1,2,2-tetrafluoroethoxy)-1,1'-biphenyl-4-yl]sulfonyl}piperidine-4-carboxylate
CID 58623072
1-Ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 58623090
Tert-butyl 1-benzyl-4-{[4'-(1,1,2,2-tetrafluoroethoxy)-1,1'-biphenyl-4-yl]sulfonyl}piperidine-4-carboxylate
CID 58623099
Tert-butyl 1-ethyl-4-{[4'-(1,1,2,2-tetrafluoroethoxy)-1,1'-biphenyl-4-yl]sulfonyl}piperidine-4-carboxylate
CID 58623110
Tert-butyl 1-(2-methoxyethyl)-4-{[4'-(1,1,2,2-tetrafluoroethoxy)-1,1'-biphenyl-4-yl]sulfonyl}piperidine-4-carboxylate
CID 58623219
Tert-butyl 1-cyclopropyl-4-{[4'-(1,1,2,2-tetrafluoroethoxy)-1,1'-biphenyl-4-yl]sulfonyl}piperidine-4-carboxylate
CID 58623244
1-Ethyl-4-[4'-(1,1,2,2-tetrafluoro-ethoxy)-biphenyl-4-sulfonyl]-piperidine-4-carboxylic acid hydrochloride
CID 86594139
4-[4-[4-(1,1,2,2-Tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
CID 87958310
1-(4-((4'-(Methylsulfonyl)biphenyl-4-yloxy)methyl)piperidin-1-yl)propan-2-one 4-((4'-(methylsulfonyl)biphenyl-4-yloxy)methyl)piperidine 2,2,2-trifluoroacetate
CID 118126167
3-(1-Adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1lambda6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium
CID 157149242
1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
CID 157214444
1-ethyl-N-hydroxy-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 157224287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 157287138) is tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1.CCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is BAJDQEFRLFIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4NO5S.C24H27F4NO5S/c1-5-31-16-14-25(15-17-31,23(32)36-24(2,3)4)37(33,34)21-12-8-19(9-13-21)18-6-10-20(11-7-18)35-26(29,30)22(27)28;1-22(2,3)34-21(30)23(12-14-29-15-13-23)35(31,32)19-10-6-17(7-11-19)16-4-8-18(9-5-16)33-24(27,28)20(25)26/h6-13,22H,5,14-17H2,1-4H3;4-11,20,29H,12-15H2,1-3H3.
What are the key properties of tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 1063.14 g/mol, XLogP of 10.39, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 157287138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).