5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one

C14H16F3NO4S — CID 3086725

IUPAC5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCC(C)OC1CCC(=O)N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4S/c1-9(2)22-13-7-6-12(19)18(13)23(20,21)11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyFCECKPSEBQWTHG-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.77
Rot. Bonds4

About 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one

5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one (PubChem CID 3086725) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
PubChem CID3086725
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCC(C)OC1CCC(=O)N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4S/c1-9(2)22-13-7-6-12(19)18(13)23(20,21)11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyFCECKPSEBQWTHG-UHFFFAOYSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The IUPAC name of 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one (CID 3086725) is 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one is CC(C)OC1CCC(=O)N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The InChIKey is FCECKPSEBQWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-9(2)22-13-7-6-12(19)18(13)23(20,21)11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,13H,6-7H2,1-2H3.
What are the key properties of 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one has a molecular weight of 351.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one is sourced from PubChem (CID 3086725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).