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

C34H26F9NO5S — CID 118207831

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

benzyl 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 118207831) has the molecular formula C34H26F9NO5S and a molecular weight of 731.63 g/mol. Its IUPAC name is benzyl 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 Name: benzyl 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: 118207831
• Molecular Formula: C34H26F9NO5S
• Molecular Weight: 731.63 g/mol
• Exact Mass: 731.14
• IUPAC Name: benzyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C34H26F9NO5S/c35-25-13-15-26(16-14-25)50(46,47)31(17-18-44(21-31)30(45)48-19-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)49-20-27-28(36)7-4-8-29(27)37/h1-16H,17-21H2
• InChIKey: ZLPNRGZKPUGTND-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.63
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 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 benzyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 118207831) is benzyl 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 benzyl 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 benzyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is O=C(OCc1ccccc1)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 benzyl 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 ZLPNRGZKPUGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F9NO5S/c35-25-13-15-26(16-14-25)50(46,47)31(17-18-44(21-31)30(45)48-19-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)49-20-27-28(36)7-4-8-29(27)37/h1-16H,17-21H2.

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

benzyl 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 731.63 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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 118207831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).