3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

C20H17F6NO4S — CID 157108142

IUPAC3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESO=C(CCC1CC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H17F6NO4S/c21-19(22,23)18-7-5-13(11-27-18)17(28)6-4-12-8-16(9-12)32(29,30)15-3-1-2-14(10-15)31-20(24,25)26/h1-3,5,7,10-12,16H,4,6,8-9H2
InChIKeyAGNRDJDDIAEPPV-UHFFFAOYSA-N
MW481.41 g/mol
LogP5.21
Rot. Bonds7

About 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 157108142) has the molecular formula C20H17F6NO4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
PubChem CID157108142
Molecular FormulaC20H17F6NO4S
Molecular Weight481.41 g/mol
Exact Mass481.08
IUPAC Name3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESO=C(CCC1CC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H17F6NO4S/c21-19(22,23)18-7-5-13(11-27-18)17(28)6-4-12-8-16(9-12)32(29,30)15-3-1-2-14(10-15)31-20(24,25)26/h1-3,5,7,10-12,16H,4,6,8-9H2
InChIKeyAGNRDJDDIAEPPV-UHFFFAOYSA-N
XLogP5.21
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one
CID 158191059
1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one
CID 153186496
5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one
CID 123812153
1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one
CID 123221519
N-(3-cyclopentylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 39207980
5-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 134628617
N-cyclohexyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]butanamide
CID 158422763
2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide
CID 131636933
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67170785
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689
N-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 140596172

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 157108142) is 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is O=C(CCC1CC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The InChIKey is AGNRDJDDIAEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO4S/c21-19(22,23)18-7-5-13(11-27-18)17(28)6-4-12-8-16(9-12)32(29,30)15-3-1-2-14(10-15)31-20(24,25)26/h1-3,5,7,10-12,16H,4,6,8-9H2.
What are the key properties of 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 481.41 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 157108142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).