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

C16H18F3NO4S — CID 54421078

IUPAC5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one
SMILESCC(C)OC1CCC(=O)N1S(=O)(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4S/c1-11(2)24-15-7-6-14(21)20(15)25(22,23)9-8-12-4-3-5-13(10-12)16(17,18)19/h3-5,8-11,15H,6-7H2,1-2H3
InChIKeyWAVLTYSQVWEDJQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.38
Rot. Bonds5

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

5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one (PubChem CID 54421078) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is 5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one
PubChem CID54421078
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one
SMILESCC(C)OC1CCC(=O)N1S(=O)(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4S/c1-11(2)24-15-7-6-14(21)20(15)25(22,23)9-8-12-4-3-5-13(10-12)16(17,18)19/h3-5,8-11,15H,6-7H2,1-2H3
InChIKeyWAVLTYSQVWEDJQ-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.38
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-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one?
The IUPAC name of 5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one (CID 54421078) is 5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one?
The canonical SMILES for 5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one is CC(C)OC1CCC(=O)N1S(=O)(=O)C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one?
The InChIKey is WAVLTYSQVWEDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-11(2)24-15-7-6-14(21)20(15)25(22,23)9-8-12-4-3-5-13(10-12)16(17,18)19/h3-5,8-11,15H,6-7H2,1-2H3.
What are the key properties of 5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one?
5-propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one has a molecular weight of 377.38 g/mol, XLogP of 3.38, 5 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-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one is sourced from PubChem (CID 54421078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).