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

C36H29F9N2O5S — CID 118219099

IUPAC4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)N2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C36H29F9N2O5S/c37-26-12-14-27(15-13-26)53(50,51)33(16-18-47(19-17-33)31(48)20-22-4-6-23(7-5-22)32(46)49)24-8-10-25(11-9-24)34(35(40,41)42,36(43,44)45)52-21-28-29(38)2-1-3-30(28)39/h1-15H,16-21H2,(H2,46,49)
InChIKeyDAAJYMMIVOBADE-UHFFFAOYSA-N
MW772.69 g/mol
LogP7.27
Rot. Bonds10

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

4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 118219099) has the molecular formula C36H29F9N2O5S and a molecular weight of 772.69 g/mol. Its IUPAC name is 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide
PubChem CID118219099
Molecular FormulaC36H29F9N2O5S
Molecular Weight772.69 g/mol
Exact Mass772.17
IUPAC Name4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)N2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C36H29F9N2O5S/c37-26-12-14-27(15-13-26)53(50,51)33(16-18-47(19-17-33)31(48)20-22-4-6-23(7-5-22)32(46)49)24-8-10-25(11-9-24)34(35(40,41)42,36(43,44)45)52-21-28-29(38)2-1-3-30(28)39/h1-15H,16-21H2,(H2,46,49)
InChIKeyDAAJYMMIVOBADE-UHFFFAOYSA-N
XLogP7.27
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.69
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide (CID 118219099) is 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide is NC(=O)c1ccc(CC(=O)N2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is DAAJYMMIVOBADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F9N2O5S/c37-26-12-14-27(15-13-26)53(50,51)33(16-18-47(19-17-33)31(48)20-22-4-6-23(7-5-22)32(46)49)24-8-10-25(11-9-24)34(35(40,41)42,36(43,44)45)52-21-28-29(38)2-1-3-30(28)39/h1-15H,16-21H2,(H2,46,49).
What are the key properties of 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide?
4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 772.69 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 118219099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).