2-methylpropyl 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 118217700

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

2-methylpropyl 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 118217700) has the molecular formula C31H28F9NO5S and a molecular weight of 697.62 g/mol. Its IUPAC name is 2-methylpropyl 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: 2-methylpropyl 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: 118217700
• Molecular Formula: C31H28F9NO5S
• Molecular Weight: 697.62 g/mol
• Exact Mass: 697.15
• IUPAC Name: 2-methylpropyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
• SMILES: CC(C)COC(=O)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/C31H28F9NO5S/c1-19(2)16-45-27(42)41-15-14-28(18-41,47(43,44)23-12-10-22(32)11-13-23)20-6-8-21(9-7-20)29(30(35,36)37,31(38,39)40)46-17-24-25(33)4-3-5-26(24)34/h3-13,19H,14-18H2,1-2H3
• InChIKey: XZKHITUXAFVRPS-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.62
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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 2-methylpropyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 118217700) is 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 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)COC(=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 2-methylpropyl 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 XZKHITUXAFVRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F9NO5S/c1-19(2)16-45-27(42)41-15-14-28(18-41,47(43,44)23-12-10-22(32)11-13-23)20-6-8-21(9-7-20)29(30(35,36)37,31(38,39)40)46-17-24-25(33)4-3-5-26(24)34/h3-13,19H,14-18H2,1-2H3.

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

2-methylpropyl 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 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 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 118217700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).