(3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile

C32H28F9N3O4S — CID 162595920

About (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile

(3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile (PubChem CID 162595920) has the molecular formula C32H28F9N3O4S and a molecular weight of 721.64 g/mol. Its IUPAC name is (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile
• PubChem CID: 162595920
• Molecular Formula: C32H28F9N3O4S
• Molecular Weight: 721.64 g/mol
• Exact Mass: 721.17
• IUPAC Name: (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile
• SMILES: N#C[C@H]1CCN(C(O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1
• InChI: InChI=1S/C32H28F9N3O4S/c33-23-8-10-24(11-9-23)49(46,47)29(13-15-44(19-29)28(45)43-14-12-20(16-42)17-43)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-18-25-26(34)2-1-3-27(25)35/h1-11,20,28,45H,12-15,17-19H2/t20-,28?,29+/m1/s1
• InChIKey: WAGZIEUAZWAVPZ-HQUGQWJBSA-N
• XLogP: 6.14
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile (CID 162595920) is (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile.

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

The canonical SMILES for (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile is N#C[C@H]1CCN(C(O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1.

What is the InChIKey of (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile?

The InChIKey is WAGZIEUAZWAVPZ-HQUGQWJBSA-N. The full InChI is InChI=1S/C32H28F9N3O4S/c33-23-8-10-24(11-9-23)49(46,47)29(13-15-44(19-29)28(45)43-14-12-20(16-42)17-43)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-18-25-26(34)2-1-3-27(25)35/h1-11,20,28,45H,12-15,17-19H2/t20-,28?,29+/m1/s1.

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

(3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile has a molecular weight of 721.64 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 162595920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).