1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone

C33H29F9N2O5S — CID 118217640

IUPAC1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](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
InChIInChI=1S/C33H29F9N2O5S/c1-20(45)43-15-13-21(17-43)29(46)44-16-14-30(19-44,50(47,48)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)49-18-26-27(35)3-2-4-28(26)36/h2-12,21H,13-19H2,1H3/t21-,30+/m1/s1
InChIKeyNOMFZKMOYVWWES-DFXYEROKSA-N
MW736.65 g/mol
LogP6.41
Rot. Bonds8

About 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone

1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 118217640) has the molecular formula C33H29F9N2O5S and a molecular weight of 736.65 g/mol. Its IUPAC name is 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID118217640
Molecular FormulaC33H29F9N2O5S
Molecular Weight736.65 g/mol
Exact Mass736.17
IUPAC Name1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](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
InChIInChI=1S/C33H29F9N2O5S/c1-20(45)43-15-13-21(17-43)29(46)44-16-14-30(19-44,50(47,48)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)49-18-26-27(35)3-2-4-28(26)36/h2-12,21H,13-19H2,1H3/t21-,30+/m1/s1
InChIKeyNOMFZKMOYVWWES-DFXYEROKSA-N
XLogP6.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.65
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 118217640) is 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](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 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is NOMFZKMOYVWWES-DFXYEROKSA-N. The full InChI is InChI=1S/C33H29F9N2O5S/c1-20(45)43-15-13-21(17-43)29(46)44-16-14-30(19-44,50(47,48)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)49-18-26-27(35)3-2-4-28(26)36/h2-12,21H,13-19H2,1H3/t21-,30+/m1/s1.
What are the key properties of 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 736.65 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118217640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).