1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol

C20H18F7NO5S2 — CID 118217583

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESCS(=O)(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H18F7NO5S2/c1-34(30,31)28-11-10-17(12-28,35(32,33)16-8-6-15(21)7-9-16)13-2-4-14(5-3-13)18(29,19(22,23)24)20(25,26)27/h2-9,29H,10-12H2,1H3
InChIKeyIOLBLEHHVNHTCN-UHFFFAOYSA-N
MW549.49 g/mol
LogP3.47
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol (PubChem CID 118217583) has the molecular formula C20H18F7NO5S2 and a molecular weight of 549.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
PubChem CID118217583
Molecular FormulaC20H18F7NO5S2
Molecular Weight549.49 g/mol
Exact Mass549.05
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESCS(=O)(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H18F7NO5S2/c1-34(30,31)28-11-10-17(12-28,35(32,33)16-8-6-15(21)7-9-16)13-2-4-14(5-3-13)18(29,19(22,23)24)20(25,26)27/h2-9,29H,10-12H2,1H3
InChIKeyIOLBLEHHVNHTCN-UHFFFAOYSA-N
XLogP3.47
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 118217574
4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide
CID 118209369
2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-ol
CID 174968414
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217589
N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 123803073
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217671
(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
CID 174821526
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
CID 118217599
[4-(aminomethyl)cyclohexyl]-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 123340507
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol (CID 118217583) is 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol is CS(=O)(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
The InChIKey is IOLBLEHHVNHTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7NO5S2/c1-34(30,31)28-11-10-17(12-28,35(32,33)16-8-6-15(21)7-9-16)13-2-4-14(5-3-13)18(29,19(22,23)24)20(25,26)27/h2-9,29H,10-12H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol has a molecular weight of 549.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 118217583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).