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

C26H31F4NO5S — CID 58623110

IUPACtert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H31F4NO5S/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/h6-13,22H,5,14-17H2,1-4H3
InChIKeyANECUCWCMWZCHV-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.56
Rot. Bonds8

About tert-butyl 1-ethyl-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 (PubChem CID 58623110) has the molecular formula C26H31F4NO5S and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl 1-ethyl-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
PubChem CID58623110
Molecular FormulaC26H31F4NO5S
Molecular Weight545.60 g/mol
Exact Mass545.19
IUPAC Nametert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H31F4NO5S/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/h6-13,22H,5,14-17H2,1-4H3
InChIKeyANECUCWCMWZCHV-UHFFFAOYSA-N
XLogP5.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-ethyl-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 (CID 58623110) is tert-butyl 1-ethyl-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?
The canonical SMILES for tert-butyl 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is 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?
The InChIKey is ANECUCWCMWZCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4NO5S/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/h6-13,22H,5,14-17H2,1-4H3.
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 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 545.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58623110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).