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

C32H28F9NO5S — CID 118217673

IUPAC[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@](c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C32H28F9NO5S/c33-23-8-10-24(11-9-23)48(44,45)29(14-15-42(19-29)28(43)20-12-16-46-17-13-20)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)47-18-25-26(34)2-1-3-27(25)35/h1-11,20H,12-19H2/t29-/m0/s1
InChIKeyQKBOGWLTELXFIN-LJAQVGFWSA-N
MW709.63 g/mol
LogP6.97
Rot. Bonds8

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

[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 118217673) has the molecular formula C32H28F9NO5S and a molecular weight of 709.63 g/mol. Its IUPAC name is [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID118217673
Molecular FormulaC32H28F9NO5S
Molecular Weight709.63 g/mol
Exact Mass709.15
IUPAC Name[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@](c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C32H28F9NO5S/c33-23-8-10-24(11-9-23)48(44,45)29(14-15-42(19-29)28(43)20-12-16-46-17-13-20)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)47-18-25-26(34)2-1-3-27(25)35/h1-11,20H,12-19H2/t29-/m0/s1
InChIKeyQKBOGWLTELXFIN-LJAQVGFWSA-N
XLogP6.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.63
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 118217673) is [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@](c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is QKBOGWLTELXFIN-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28F9NO5S/c33-23-8-10-24(11-9-23)48(44,45)29(14-15-42(19-29)28(43)20-12-16-46-17-13-20)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)47-18-25-26(34)2-1-3-27(25)35/h1-11,20H,12-19H2/t29-/m0/s1.
What are the key properties of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 709.63 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 118217673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).