4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine

C28H24F9NO5S2 — CID 118219073

IUPAC4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24F9NO5S2/c1-44(39,40)38-15-13-25(14-16-38,45(41,42)21-11-9-20(29)10-12-21)18-5-7-19(8-6-18)26(27(32,33)34,28(35,36)37)43-17-22-23(30)3-2-4-24(22)31/h2-12H,13-17H2,1H3
InChIKeyFSKOLIJAFIURGL-UHFFFAOYSA-N
MW689.62 g/mol
LogP6.37
Rot. Bonds8

About 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine

4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine (PubChem CID 118219073) has the molecular formula C28H24F9NO5S2 and a molecular weight of 689.62 g/mol. Its IUPAC name is 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine
PubChem CID118219073
Molecular FormulaC28H24F9NO5S2
Molecular Weight689.62 g/mol
Exact Mass689.10
IUPAC Name4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24F9NO5S2/c1-44(39,40)38-15-13-25(14-16-38,45(41,42)21-11-9-20(29)10-12-21)18-5-7-19(8-6-18)26(27(32,33)34,28(35,36)37)43-17-22-23(30)3-2-4-24(22)31/h2-12H,13-17H2,1H3
InChIKeyFSKOLIJAFIURGL-UHFFFAOYSA-N
XLogP6.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine?
The IUPAC name of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine (CID 118219073) is 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine?
The InChIKey is FSKOLIJAFIURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F9NO5S2/c1-44(39,40)38-15-13-25(14-16-38,45(41,42)21-11-9-20(29)10-12-21)18-5-7-19(8-6-18)26(27(32,33)34,28(35,36)37)43-17-22-23(30)3-2-4-24(22)31/h2-12H,13-17H2,1H3.
What are the key properties of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine?
4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine has a molecular weight of 689.62 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 118219073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).