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

C21H18F7NO4S — CID 118217550

IUPAC1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F7NO4S/c1-13(30)29-11-10-18(12-29,34(32,33)17-8-6-16(22)7-9-17)14-2-4-15(5-3-14)19(31,20(23,24)25)21(26,27)28/h2-9,31H,10-12H2,1H3
InChIKeyWSIFDSOTEVLMPK-UHFFFAOYSA-N
MW513.43 g/mol
LogP4.06
Rot. Bonds4

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

1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 118217550) has the molecular formula C21H18F7NO4S and a molecular weight of 513.43 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]ethanone.

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]ethanone
PubChem CID118217550
Molecular FormulaC21H18F7NO4S
Molecular Weight513.43 g/mol
Exact Mass513.08
IUPAC Name1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F7NO4S/c1-13(30)29-11-10-18(12-29,34(32,33)17-8-6-16(22)7-9-17)14-2-4-15(5-3-14)19(31,20(23,24)25)21(26,27)28/h2-9,31H,10-12H2,1H3
InChIKeyWSIFDSOTEVLMPK-UHFFFAOYSA-N
XLogP4.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]ethanone?
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]ethanone (CID 118217550) is 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone.
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]ethanone?
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]ethanone is CC(=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]ethanone?
The InChIKey is WSIFDSOTEVLMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO4S/c1-13(30)29-11-10-18(12-29,34(32,33)17-8-6-16(22)7-9-17)14-2-4-15(5-3-14)19(31,20(23,24)25)21(26,27)28/h2-9,31H,10-12H2,1H3.
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]ethanone?
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 513.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]ethanone is sourced from PubChem (CID 118217550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).