1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine

C33H25BrF9NO3S — CID 118208075

About 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine

1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine (PubChem CID 118208075) has the molecular formula C33H25BrF9NO3S and a molecular weight of 766.52 g/mol. Its IUPAC name is 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine
• PubChem CID: 118208075
• Molecular Formula: C33H25BrF9NO3S
• Molecular Weight: 766.52 g/mol
• Exact Mass: 765.06
• IUPAC Name: 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine
• SMILES: O=S(=O)(c1ccc(F)c(Br)c1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCN(Cc2ccccc2)C1
• InChI: InChI=1S/C33H25BrF9NO3S/c34-26-17-24(13-14-29(26)37)48(45,46)30(15-16-44(20-30)18-21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(38,39)40,33(41,42)43)47-19-25-27(35)7-4-8-28(25)36/h1-14,17H,15-16,18-20H2
• InChIKey: ONKFMPZJWDAIOX-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.52
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?

The IUPAC name of 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine (CID 118208075) is 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine.

What is the SMILES notation for 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?

The canonical SMILES for 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine is O=S(=O)(c1ccc(F)c(Br)c1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCN(Cc2ccccc2)C1.

What is the InChIKey of 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?

The InChIKey is ONKFMPZJWDAIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrF9NO3S/c34-26-17-24(13-14-29(26)37)48(45,46)30(15-16-44(20-30)18-21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(38,39)40,33(41,42)43)47-19-25-27(35)7-4-8-28(25)36/h1-14,17H,15-16,18-20H2.

What are the key properties of 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?

1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine has a molecular weight of 766.52 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3-bromo-4-fluorophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine is sourced from PubChem (CID 118208075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).