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

C33H30F9N3O5S — CID 118217751

IUPAC1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(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)CC1
InChIInChI=1S/C33H30F9N3O5S/c1-21(46)43-15-17-44(18-16-43)29(47)45-14-13-30(20-45,51(48,49)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)50-19-26-27(35)3-2-4-28(26)36/h2-12H,13-20H2,1H3/t30-/m0/s1
InChIKeyJEJPPPHATFNBTE-PMERELPUSA-N
MW751.67 g/mol
LogP6.30
Rot. Bonds7

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

1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 118217751) has the molecular formula C33H30F9N3O5S and a molecular weight of 751.67 g/mol. Its IUPAC name is 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
PubChem CID118217751
Molecular FormulaC33H30F9N3O5S
Molecular Weight751.67 g/mol
Exact Mass751.18
IUPAC Name1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(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)CC1
InChIInChI=1S/C33H30F9N3O5S/c1-21(46)43-15-17-44(18-16-43)29(47)45-14-13-30(20-45,51(48,49)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)50-19-26-27(35)3-2-4-28(26)36/h2-12H,13-20H2,1H3/t30-/m0/s1
InChIKeyJEJPPPHATFNBTE-PMERELPUSA-N
XLogP6.30
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.67
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (CID 118217751) is 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(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)CC1.
What is the InChIKey of 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is JEJPPPHATFNBTE-PMERELPUSA-N. The full InChI is InChI=1S/C33H30F9N3O5S/c1-21(46)43-15-17-44(18-16-43)29(47)45-14-13-30(20-45,51(48,49)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)50-19-26-27(35)3-2-4-28(26)36/h2-12H,13-20H2,1H3/t30-/m0/s1.
What are the key properties of 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 751.67 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118217751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).