1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one

C21H20F4O4S — CID 153186496

IUPAC1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one
SMILESCOc1cc(F)cc(C(=O)CCC2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C21H20F4O4S/c1-29-17-10-14(9-16(22)12-17)20(26)6-5-13-7-19(8-13)30(27,28)18-4-2-3-15(11-18)21(23,24)25/h2-4,9-13,19H,5-8H2,1H3
InChIKeyWHEIQCZBDQPRBE-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.07
Rot. Bonds7

About 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one

1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one (PubChem CID 153186496) has the molecular formula C21H20F4O4S and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one
PubChem CID153186496
Molecular FormulaC21H20F4O4S
Molecular Weight444.45 g/mol
Exact Mass444.10
IUPAC Name1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one
SMILESCOc1cc(F)cc(C(=O)CCC2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C21H20F4O4S/c1-29-17-10-14(9-16(22)12-17)20(26)6-5-13-7-19(8-13)30(27,28)18-4-2-3-15(11-18)21(23,24)25/h2-4,9-13,19H,5-8H2,1H3
InChIKeyWHEIQCZBDQPRBE-UHFFFAOYSA-N
XLogP5.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one with MolForge

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Related Compounds

[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 157108142
N-cyclohexyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]butanamide
CID 158422763
2-[6-(4-fluorophenoxy)-3-pyridinyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
CID 162133303
2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
CID 147840898
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
3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71177713
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363499
2-(5-chloro-3-pyridinyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
CID 162197775

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one?
The IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one (CID 153186496) is 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one.
What is the SMILES notation for 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one?
The canonical SMILES for 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one is COc1cc(F)cc(C(=O)CCC2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one?
The InChIKey is WHEIQCZBDQPRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O4S/c1-29-17-10-14(9-16(22)12-17)20(26)6-5-13-7-19(8-13)30(27,28)18-4-2-3-15(11-18)21(23,24)25/h2-4,9-13,19H,5-8H2,1H3.
What are the key properties of 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one?
1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one has a molecular weight of 444.45 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one is sourced from PubChem (CID 153186496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).