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

C27H33F4NO6S — CID 58623219

IUPACtert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H33F4NO6S/c1-25(2,3)38-24(33)26(13-15-32(16-14-26)17-18-36-4)39(34,35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)37-27(30,31)23(28)29/h5-12,23H,13-18H2,1-4H3
InChIKeySISHEYZDRVCHNX-UHFFFAOYSA-N
MW575.62 g/mol
LogP5.19
Rot. Bonds10

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

tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623219) has the molecular formula C27H33F4NO6S and a molecular weight of 575.62 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623219
Molecular FormulaC27H33F4NO6S
Molecular Weight575.62 g/mol
Exact Mass575.20
IUPAC Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H33F4NO6S/c1-25(2,3)38-24(33)26(13-15-32(16-14-26)17-18-36-4)39(34,35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)37-27(30,31)23(28)29/h5-12,23H,13-18H2,1-4H3
InChIKeySISHEYZDRVCHNX-UHFFFAOYSA-N
XLogP5.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623219) is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is COCCN1CCC(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-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is SISHEYZDRVCHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4NO6S/c1-25(2,3)38-24(33)26(13-15-32(16-14-26)17-18-36-4)39(34,35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)37-27(30,31)23(28)29/h5-12,23H,13-18H2,1-4H3.
What are the key properties of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 575.62 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).