2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone

C18H15ClF3NO3S — CID 162197775

IUPAC2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
SMILESO=C(Cc1cncc(Cl)c1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H15ClF3NO3S/c19-14-4-11(9-23-10-14)5-17(24)12-6-16(7-12)27(25,26)15-3-1-2-13(8-15)18(20,21)22/h1-4,8-10,12,16H,5-7H2
InChIKeyZREGRJRAPLAINZ-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.12
Rot. Bonds5

About 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone

2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone (PubChem CID 162197775) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
PubChem CID162197775
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
SMILESO=C(Cc1cncc(Cl)c1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H15ClF3NO3S/c19-14-4-11(9-23-10-14)5-17(24)12-6-16(7-12)27(25,26)15-3-1-2-13(8-15)18(20,21)22/h1-4,8-10,12,16H,5-7H2
InChIKeyZREGRJRAPLAINZ-UHFFFAOYSA-N
XLogP4.12
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
CID 147840898
2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
CID 162133303
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
4,4-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]amino]pentan-2-one
CID 160564942
N-cyclohexyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]butanamide
CID 158422763
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
2-[4-(trifluoromethyl)phenyl]-5-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1H-imidazole
CID 88933161
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64722840

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone (CID 162197775) is 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone is O=C(Cc1cncc(Cl)c1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The InChIKey is ZREGRJRAPLAINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c19-14-4-11(9-23-10-14)5-17(24)12-6-16(7-12)27(25,26)15-3-1-2-13(8-15)18(20,21)22/h1-4,8-10,12,16H,5-7H2.
What are the key properties of 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone has a molecular weight of 417.84 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone is sourced from PubChem (CID 162197775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).