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

C31H28F9NO4S — CID 134373984

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

tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate (PubChem CID 134373984) has the molecular formula C31H28F9NO4S and a molecular weight of 681.62 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)sulfinylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
• PubChem CID: 134373984
• Molecular Formula: C31H28F9NO4S
• Molecular Weight: 681.62 g/mol
• Exact Mass: 681.16
• IUPAC Name: tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C31H28F9NO4S/c1-27(2,3)45-26(42)41-16-15-28(18-41,46(43)22-13-11-21(32)12-14-22)19-7-9-20(10-8-19)29(30(35,36)37,31(38,39)40)44-17-23-24(33)5-4-6-25(23)34/h4-14H,15-18H2,1-3H3
• InChIKey: PUCLYLBZQASOAO-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.62
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)sulfinylpyrrolidine-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)sulfinylpyrrolidine-1-carboxylate (CID 134373984) is tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-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)sulfinylpyrrolidine-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)sulfinylpyrrolidine-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)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)sulfinylpyrrolidine-1-carboxylate?

The InChIKey is PUCLYLBZQASOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F9NO4S/c1-27(2,3)45-26(42)41-16-15-28(18-41,46(43)22-13-11-21(32)12-14-22)19-7-9-20(10-8-19)29(30(35,36)37,31(38,39)40)44-17-23-24(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)sulfinylpyrrolidine-1-carboxylate?

tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate has a molecular weight of 681.62 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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)sulfinylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134373984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).