4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

C20H18F6N2O3S — CID 45255711

IUPAC4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC(C)(C1CC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O3S/c1-18(2,32(30,31)15-5-3-4-12(8-15)19(21,22)23)14-9-17(29)28(11-14)16-7-6-13(10-27-16)20(24,25)26/h3-8,10,14H,9,11H2,1-2H3
InChIKeyHHEJJCLHBNAZTC-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.72
Rot. Bonds4

About 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 45255711) has the molecular formula C20H18F6N2O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID45255711
Molecular FormulaC20H18F6N2O3S
Molecular Weight480.43 g/mol
Exact Mass480.09
IUPAC Name4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC(C)(C1CC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O3S/c1-18(2,32(30,31)15-5-3-4-12(8-15)19(21,22)23)14-9-17(29)28(11-14)16-7-6-13(10-27-16)20(24,25)26/h3-8,10,14H,9,11H2,1-2H3
InChIKeyHHEJJCLHBNAZTC-UHFFFAOYSA-N
XLogP4.72
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (CID 45255711) is 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is CC(C)(C1CC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is HHEJJCLHBNAZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O3S/c1-18(2,32(30,31)15-5-3-4-12(8-15)19(21,22)23)14-9-17(29)28(11-14)16-7-6-13(10-27-16)20(24,25)26/h3-8,10,14H,9,11H2,1-2H3.
What are the key properties of 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 480.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 45255711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).