1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone

C34H32F9NO5S — CID 118209038

IUPAC1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H32F9NO5S/c35-25-8-10-26(11-9-25)50(46,47)31(14-16-44(17-15-31)30(45)20-22-12-18-48-19-13-22)23-4-6-24(7-5-23)32(33(38,39)40,34(41,42)43)49-21-27-28(36)2-1-3-29(27)37/h1-11,22H,12-21H2
InChIKeyIXXZPORRDATIIK-UHFFFAOYSA-N
MW737.68 g/mol
LogP7.75
Rot. Bonds9

About 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone

1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 118209038) has the molecular formula C34H32F9NO5S and a molecular weight of 737.68 g/mol. Its IUPAC name is 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID118209038
Molecular FormulaC34H32F9NO5S
Molecular Weight737.68 g/mol
Exact Mass737.19
IUPAC Name1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H32F9NO5S/c35-25-8-10-26(11-9-25)50(46,47)31(14-16-44(17-15-31)30(45)20-22-12-18-48-19-13-22)23-4-6-24(7-5-23)32(33(38,39)40,34(41,42)43)49-21-27-28(36)2-1-3-29(27)37/h1-11,22H,12-21H2
InChIKeyIXXZPORRDATIIK-UHFFFAOYSA-N
XLogP7.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.68
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone (CID 118209038) is 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)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 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is IXXZPORRDATIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F9NO5S/c35-25-8-10-26(11-9-25)50(46,47)31(14-16-44(17-15-31)30(45)20-22-12-18-48-19-13-22)23-4-6-24(7-5-23)32(33(38,39)40,34(41,42)43)49-21-27-28(36)2-1-3-29(27)37/h1-11,22H,12-21H2.
What are the key properties of 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone?
1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 737.68 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 118209038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).