3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile

C29H21F9N2O4S — CID 118217623

About 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile

3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 118217623) has the molecular formula C29H21F9N2O4S and a molecular weight of 664.55 g/mol. Its IUPAC name is 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118217623
• Molecular Formula: C29H21F9N2O4S
• Molecular Weight: 664.55 g/mol
• Exact Mass: 664.11
• IUPAC Name: 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=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/C29H21F9N2O4S/c30-20-8-10-21(11-9-20)45(42,43)26(13-15-40(17-26)25(41)12-14-39)18-4-6-19(7-5-18)27(28(33,34)35,29(36,37)38)44-16-22-23(31)2-1-3-24(22)32/h1-11H,12-13,15-17H2
• InChIKey: PAHUSUQFCOFQBL-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 87.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.55
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile (CID 118217623) is 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile is N#CCC(=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 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile?

The InChIKey is PAHUSUQFCOFQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F9N2O4S/c30-20-8-10-21(11-9-20)45(42,43)26(13-15-40(17-26)25(41)12-14-39)18-4-6-19(7-5-18)27(28(33,34)35,29(36,37)38)44-16-22-23(31)2-1-3-24(22)32/h1-11H,12-13,15-17H2.

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

3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 664.55 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118217623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).