1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone

C22H20F7NO5S — CID 118217547

IUPAC1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H20F7NO5S/c1-35-12-18(31)30-11-10-19(13-30,36(33,34)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(32,21(24,25)26)22(27,28)29/h2-9,32H,10-13H2,1H3
InChIKeyLCCYGMULGJHCLN-UHFFFAOYSA-N
MW543.46 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone

1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 118217547) has the molecular formula C22H20F7NO5S and a molecular weight of 543.46 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID118217547
Molecular FormulaC22H20F7NO5S
Molecular Weight543.46 g/mol
Exact Mass543.10
IUPAC Name1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H20F7NO5S/c1-35-12-18(31)30-11-10-19(13-30,36(33,34)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(32,21(24,25)26)22(27,28)29/h2-9,32H,10-13H2,1H3
InChIKeyLCCYGMULGJHCLN-UHFFFAOYSA-N
XLogP3.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone (CID 118217547) is 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone is COCC(=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-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is LCCYGMULGJHCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7NO5S/c1-35-12-18(31)30-11-10-19(13-30,36(33,34)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(32,21(24,25)26)22(27,28)29/h2-9,32H,10-13H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone?
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 543.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 118217547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).