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

C31H33F4NO5S — CID 58623099

IUPACtert-butyl 1-benzyl-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)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H33F4NO5S/c1-29(2,3)41-28(37)30(17-19-36(20-18-30)21-22-7-5-4-6-8-22)42(38,39)26-15-11-24(12-16-26)23-9-13-25(14-10-23)40-31(34,35)27(32)33/h4-16,27H,17-21H2,1-3H3
InChIKeyIRVLLTSIORAEMY-UHFFFAOYSA-N
MW607.67 g/mol
LogP6.74
Rot. Bonds9

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

tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623099) has the molecular formula C31H33F4NO5S and a molecular weight of 607.67 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623099
Molecular FormulaC31H33F4NO5S
Molecular Weight607.67 g/mol
Exact Mass607.20
IUPAC Nametert-butyl 1-benzyl-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)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H33F4NO5S/c1-29(2,3)41-28(37)30(17-19-36(20-18-30)21-22-7-5-4-6-8-22)42(38,39)26-15-11-24(12-16-26)23-9-13-25(14-10-23)40-31(34,35)27(32)33/h4-16,27H,17-21H2,1-3H3
InChIKeyIRVLLTSIORAEMY-UHFFFAOYSA-N
XLogP6.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623099) is tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-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)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is IRVLLTSIORAEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4NO5S/c1-29(2,3)41-28(37)30(17-19-36(20-18-30)21-22-7-5-4-6-8-22)42(38,39)26-15-11-24(12-16-26)23-9-13-25(14-10-23)40-31(34,35)27(32)33/h4-16,27H,17-21H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 607.67 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).