5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one

C14H14F3NO3S — CID 67314746

IUPAC5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one
SMILESO=C1CC(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO3S/c15-14(16,17)10-3-5-12(6-4-10)22(20,21)18-8-11(19)7-13(18)9-1-2-9/h3-6,9,13H,1-2,7-8H2
InChIKeyKEKPNXRQGBJXTI-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.45
Rot. Bonds3

About 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one

5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one (PubChem CID 67314746) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one.

Molecular Properties

Compound Name5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one
PubChem CID67314746
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one
SMILESO=C1CC(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO3S/c15-14(16,17)10-3-5-12(6-4-10)22(20,21)18-8-11(19)7-13(18)9-1-2-9/h3-6,9,13H,1-2,7-8H2
InChIKeyKEKPNXRQGBJXTI-UHFFFAOYSA-N
XLogP2.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
The IUPAC name of 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one (CID 67314746) is 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one.
What is the SMILES notation for 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
The canonical SMILES for 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one is O=C1CC(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
The InChIKey is KEKPNXRQGBJXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c15-14(16,17)10-3-5-12(6-4-10)22(20,21)18-8-11(19)7-13(18)9-1-2-9/h3-6,9,13H,1-2,7-8H2.
What are the key properties of 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one has a molecular weight of 333.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one is sourced from PubChem (CID 67314746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).