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

C35H27F9N2O5S — CID 118217684

IUPAC4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C35H27F9N2O5S/c36-25-12-14-26(15-13-25)52(49,50)32(16-17-46(20-32)30(47)18-21-4-6-22(7-5-21)31(45)48)23-8-10-24(11-9-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)2-1-3-29(27)38/h1-15H,16-20H2,(H2,45,48)/t32-/m0/s1
InChIKeyLLGYELXYRLOEOG-YTTGMZPUSA-N
MW758.66 g/mol
LogP6.88
Rot. Bonds10

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

4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 118217684) has the molecular formula C35H27F9N2O5S and a molecular weight of 758.66 g/mol. Its IUPAC name is 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide
PubChem CID118217684
Molecular FormulaC35H27F9N2O5S
Molecular Weight758.66 g/mol
Exact Mass758.15
IUPAC Name4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C35H27F9N2O5S/c36-25-12-14-26(15-13-25)52(49,50)32(16-17-46(20-32)30(47)18-21-4-6-22(7-5-21)31(45)48)23-8-10-24(11-9-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)2-1-3-29(27)38/h1-15H,16-20H2,(H2,45,48)/t32-/m0/s1
InChIKeyLLGYELXYRLOEOG-YTTGMZPUSA-N
XLogP6.88
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.66
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 118217684) is 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide is NC(=O)c1ccc(CC(=O)N2CC[C@](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 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is LLGYELXYRLOEOG-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H27F9N2O5S/c36-25-12-14-26(15-13-25)52(49,50)32(16-17-46(20-32)30(47)18-21-4-6-22(7-5-21)31(45)48)23-8-10-24(11-9-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)2-1-3-29(27)38/h1-15H,16-20H2,(H2,45,48)/t32-/m0/s1.
What are the key properties of 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide?
4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 758.66 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 118217684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).