tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

C31H28F9NO5S — CID 118208062

IUPACtert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C31H28F9NO5S/c1-27(2,3)46-26(42)41-16-15-28(18-41,47(43,44)22-13-11-21(32)12-14-22)19-7-9-20(10-8-19)29(30(35,36)37,31(38,39)40)45-17-23-24(33)5-4-6-25(23)34/h4-14H,15-18H2,1-3H3
InChIKeyBPQXFLXFTOEETI-UHFFFAOYSA-N
MW697.62 g/mol
LogP7.95
Rot. Bonds7

About tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 118208062) has the molecular formula C31H28F9NO5S and a molecular weight of 697.62 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID118208062
Molecular FormulaC31H28F9NO5S
Molecular Weight697.62 g/mol
Exact Mass697.15
IUPAC Nametert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C31H28F9NO5S/c1-27(2,3)46-26(42)41-16-15-28(18-41,47(43,44)22-13-11-21(32)12-14-22)19-7-9-20(10-8-19)29(30(35,36)37,31(38,39)40)45-17-23-24(33)5-4-6-25(23)34/h4-14H,15-18H2,1-3H3
InChIKeyBPQXFLXFTOEETI-UHFFFAOYSA-N
XLogP7.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.62
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 118208062) is tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is BPQXFLXFTOEETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F9NO5S/c1-27(2,3)46-26(42)41-16-15-28(18-41,47(43,44)22-13-11-21(32)12-14-22)19-7-9-20(10-8-19)29(30(35,36)37,31(38,39)40)45-17-23-24(33)5-4-6-25(23)34/h4-14H,15-18H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 697.62 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118208062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).