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]piperidin-1-yl]ethanone

C34H31F9N2O5S — CID 118217656

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]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(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/C34H31F9N2O5S/c1-21(46)44-16-13-22(14-17-44)30(47)45-18-15-31(20-45,51(48,49)26-11-9-25(35)10-12-26)23-5-7-24(8-6-23)32(33(38,39)40,34(41,42)43)50-19-27-28(36)3-2-4-29(27)37/h2-12,22H,13-20H2,1H3/t31-/m0/s1
InChIKeyQHLZLJRQIZGAKA-HKBQPEDESA-N
MW750.68 g/mol
LogP6.80
Rot. Bonds8

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]piperidin-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]piperidin-1-yl]ethanone (PubChem CID 118217656) has the molecular formula C34H31F9N2O5S and a molecular weight of 750.68 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]piperidin-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]piperidin-1-yl]ethanone
PubChem CID118217656
Molecular FormulaC34H31F9N2O5S
Molecular Weight750.68 g/mol
Exact Mass750.18
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]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(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/C34H31F9N2O5S/c1-21(46)44-16-13-22(14-17-44)30(47)45-18-15-31(20-45,51(48,49)26-11-9-25(35)10-12-26)23-5-7-24(8-6-23)32(33(38,39)40,34(41,42)43)50-19-27-28(36)3-2-4-29(27)37/h2-12,22H,13-20H2,1H3/t31-/m0/s1
InChIKeyQHLZLJRQIZGAKA-HKBQPEDESA-N
XLogP6.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.68
LogP ≤ 56.80
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]piperidin-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]piperidin-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]piperidin-1-yl]ethanone (CID 118217656) 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]piperidin-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]piperidin-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]piperidin-1-yl]ethanone is CC(=O)N1CCC(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]piperidin-1-yl]ethanone?
The InChIKey is QHLZLJRQIZGAKA-HKBQPEDESA-N. The full InChI is InChI=1S/C34H31F9N2O5S/c1-21(46)44-16-13-22(14-17-44)30(47)45-18-15-31(20-45,51(48,49)26-11-9-25(35)10-12-26)23-5-7-24(8-6-23)32(33(38,39)40,34(41,42)43)50-19-27-28(36)3-2-4-29(27)37/h2-12,22H,13-20H2,1H3/t31-/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]piperidin-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]piperidin-1-yl]ethanone has a molecular weight of 750.68 g/mol, XLogP of 6.80, 8 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]piperidin-1-yl]ethanone is sourced from PubChem (CID 118217656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).