(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine

C20H17F8NO3S — CID 118207930

IUPAC(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
SMILESCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCNC2)cc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H17F8NO3S/c1-32-18(19(23,24)25,20(26,27)28)15-7-2-12(10-16(15)22)17(8-9-29-11-17)33(30,31)14-5-3-13(21)4-6-14/h2-7,10,29H,8-9,11H2,1H3/t17-/m0/s1
InChIKeyRITKEVLTOXQVTH-KRWDZBQOSA-N
MW503.41 g/mol
LogP4.59
Rot. Bonds5

About (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine

(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine (PubChem CID 118207930) has the molecular formula C20H17F8NO3S and a molecular weight of 503.41 g/mol. Its IUPAC name is (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
PubChem CID118207930
Molecular FormulaC20H17F8NO3S
Molecular Weight503.41 g/mol
Exact Mass503.08
IUPAC Name(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
SMILESCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCNC2)cc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H17F8NO3S/c1-32-18(19(23,24)25,20(26,27)28)15-7-2-12(10-16(15)22)17(8-9-29-11-17)33(30,31)14-5-3-13(21)4-6-14/h2-7,10,29H,8-9,11H2,1H3/t17-/m0/s1
InChIKeyRITKEVLTOXQVTH-KRWDZBQOSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine
CID 123886335
[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
CID 134374387
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)propan-2-yl]benzene
CID 118220790
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)benzene
CID 122677016
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 118207997
4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 118208170
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-ol
CID 174968414
3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
CID 122679521
1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol
CID 174943754
8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 123665677
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
The IUPAC name of (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine (CID 118207930) is (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine is COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCNC2)cc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
The InChIKey is RITKEVLTOXQVTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17F8NO3S/c1-32-18(19(23,24)25,20(26,27)28)15-7-2-12(10-16(15)22)17(8-9-29-11-17)33(30,31)14-5-3-13(21)4-6-14/h2-7,10,29H,8-9,11H2,1H3/t17-/m0/s1.
What are the key properties of (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine has a molecular weight of 503.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 118207930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).