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

C32H26F9N3O3S — CID 134373669

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

1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile (PubChem CID 134373669) has the molecular formula C32H26F9N3O3S and a molecular weight of 703.63 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
• PubChem CID: 134373669
• Molecular Formula: C32H26F9N3O3S
• Molecular Weight: 703.63 g/mol
• Exact Mass: 703.16
• IUPAC Name: 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
• SMILES: N#CC1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)c3ccc(F)cc3)C2)C1
• InChI: InChI=1S/C32H26F9N3O3S/c33-23-8-10-24(11-9-23)48(46)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)47-18-25-26(34)2-1-3-27(25)35/h1-11,20H,12-15,17-19H2/t20?,29-,48?/m0/s1
• InChIKey: DSIKGRPODUHWOM-HBHKUWBTSA-N
• XLogP: 7.31
• TPSA: 73.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.63
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile (CID 134373669) is 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile.

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

The canonical SMILES for 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile is N#CC1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)c3ccc(F)cc3)C2)C1.

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

The InChIKey is DSIKGRPODUHWOM-HBHKUWBTSA-N. The full InChI is InChI=1S/C32H26F9N3O3S/c33-23-8-10-24(11-9-23)48(46)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)47-18-25-26(34)2-1-3-27(25)35/h1-11,20H,12-15,17-19H2/t20?,29-,48?/m0/s1.

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

1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile has a molecular weight of 703.63 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 134373669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).