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

C33H30F9NO5S — CID 91820658

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

[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 91820658) has the molecular formula C33H30F9NO5S and a molecular weight of 723.65 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)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone
• PubChem CID: 91820658
• Molecular Formula: C33H30F9NO5S
• Molecular Weight: 723.65 g/mol
• Exact Mass: 723.17
• IUPAC Name: [4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone
• SMILES: O=C(C1CCOCC1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C33H30F9NO5S/c34-24-8-10-25(11-9-24)49(45,46)30(14-16-43(17-15-30)29(44)21-12-18-47-19-13-21)22-4-6-23(7-5-22)31(32(37,38)39,33(40,41)42)48-20-26-27(35)2-1-3-28(26)36/h1-11,21H,12-20H2
• InChIKey: FVZFHZHEMQUFKL-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.65
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone?

The IUPAC name of [4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone (CID 91820658) is [4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone.

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)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone?

The canonical SMILES for [4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)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)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone?

The InChIKey is FVZFHZHEMQUFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F9NO5S/c34-24-8-10-25(11-9-24)49(45,46)30(14-16-43(17-15-30)29(44)21-12-18-47-19-13-21)22-4-6-23(7-5-22)31(32(37,38)39,33(40,41)42)48-20-26-27(35)2-1-3-28(26)36/h1-11,21H,12-20H2.

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)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone?

[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 723.65 g/mol, XLogP of 7.36, 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)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 91820658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).