1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one

C24H25ClF4O4S — CID 123221519

IUPAC1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one
SMILESCC(C)(C1CC(CCCC(=O)c2ccc(F)c(Cl)c2)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H25ClF4O4S/c1-23(2,34(31,32)19-7-4-6-18(14-19)33-24(27,28)29)17-11-15(12-17)5-3-8-22(30)16-9-10-21(26)20(25)13-16/h4,6-7,9-10,13-15,17H,3,5,8,11-12H2,1-2H3
InChIKeyLCIHJFMYSVNCEF-UHFFFAOYSA-N
MW520.97 g/mol
LogP7.01
Rot. Bonds9

About 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one

1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one (PubChem CID 123221519) has the molecular formula C24H25ClF4O4S and a molecular weight of 520.97 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one
PubChem CID123221519
Molecular FormulaC24H25ClF4O4S
Molecular Weight520.97 g/mol
Exact Mass520.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one
SMILESCC(C)(C1CC(CCCC(=O)c2ccc(F)c(Cl)c2)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H25ClF4O4S/c1-23(2,34(31,32)19-7-4-6-18(14-19)33-24(27,28)29)17-11-15(12-17)5-3-8-22(30)16-9-10-21(26)20(25)13-16/h4,6-7,9-10,13-15,17H,3,5,8,11-12H2,1-2H3
InChIKeyLCIHJFMYSVNCEF-UHFFFAOYSA-N
XLogP7.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one
CID 158191059
1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one
CID 159383809
4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 123467635
(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 157108142
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
CID 24726766
2-(4-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 63411353
1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 162094000
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 143785669
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one (CID 123221519) is 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one is CC(C)(C1CC(CCCC(=O)c2ccc(F)c(Cl)c2)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one?
The InChIKey is LCIHJFMYSVNCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4O4S/c1-23(2,34(31,32)19-7-4-6-18(14-19)33-24(27,28)29)17-11-15(12-17)5-3-8-22(30)16-9-10-21(26)20(25)13-16/h4,6-7,9-10,13-15,17H,3,5,8,11-12H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one?
1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one has a molecular weight of 520.97 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one is sourced from PubChem (CID 123221519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).