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

C34H31F9N2O6S — CID 118208125

IUPAC1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(C(=O)N2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H31F9N2O6S/c1-21(46)44-16-13-30(48,14-17-44)29(47)45-18-15-31(20-45,52(49,50)25-11-9-24(35)10-12-25)22-5-7-23(8-6-22)32(33(38,39)40,34(41,42)43)51-19-26-27(36)3-2-4-28(26)37/h2-12,48H,13-20H2,1H3
InChIKeyPIPPDPCSZQXYFH-UHFFFAOYSA-N
MW766.68 g/mol
LogP5.92
Rot. Bonds8

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

1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 118208125) has the molecular formula C34H31F9N2O6S and a molecular weight of 766.68 g/mol. Its IUPAC name is 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID118208125
Molecular FormulaC34H31F9N2O6S
Molecular Weight766.68 g/mol
Exact Mass766.18
IUPAC Name1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(C(=O)N2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H31F9N2O6S/c1-21(46)44-16-13-30(48,14-17-44)29(47)45-18-15-31(20-45,52(49,50)25-11-9-24(35)10-12-25)22-5-7-23(8-6-22)32(33(38,39)40,34(41,42)43)51-19-26-27(36)3-2-4-28(26)37/h2-12,48H,13-20H2,1H3
InChIKeyPIPPDPCSZQXYFH-UHFFFAOYSA-N
XLogP5.92
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone (CID 118208125) is 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O)(C(=O)N2CCC(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-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is PIPPDPCSZQXYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F9N2O6S/c1-21(46)44-16-13-30(48,14-17-44)29(47)45-18-15-31(20-45,52(49,50)25-11-9-24(35)10-12-25)22-5-7-23(8-6-22)32(33(38,39)40,34(41,42)43)51-19-26-27(36)3-2-4-28(26)37/h2-12,48H,13-20H2,1H3.
What are the key properties of 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone?
1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 766.68 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 118208125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).