1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone

C23H20F3NO2S — CID 70511162

IUPAC1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(-c3ccc(SC(F)(F)F)cc3)c(C)c2)cc1
InChIInChI=1S/C23H20F3NO2S/c1-15-13-18(27-14-22(28)17-3-8-19(29-2)9-4-17)7-12-21(15)16-5-10-20(11-6-16)30-23(24,25)26/h3-13,27H,14H2,1-2H3
InChIKeyRMQULTBPAVGMFJ-UHFFFAOYSA-N
MW431.48 g/mol
LogP6.58
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone

1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone (PubChem CID 70511162) has the molecular formula C23H20F3NO2S and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone
PubChem CID70511162
Molecular FormulaC23H20F3NO2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC Name1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(-c3ccc(SC(F)(F)F)cc3)c(C)c2)cc1
InChIInChI=1S/C23H20F3NO2S/c1-15-13-18(27-14-22(28)17-3-8-19(29-2)9-4-17)7-12-21(15)16-5-10-20(11-6-16)30-23(24,25)26/h3-13,27H,14H2,1-2H3
InChIKeyRMQULTBPAVGMFJ-UHFFFAOYSA-N
XLogP6.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone (CID 70511162) is 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone is COc1ccc(C(=O)CNc2ccc(-c3ccc(SC(F)(F)F)cc3)c(C)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone?
The InChIKey is RMQULTBPAVGMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO2S/c1-15-13-18(27-14-22(28)17-3-8-19(29-2)9-4-17)7-12-21(15)16-5-10-20(11-6-16)30-23(24,25)26/h3-13,27H,14H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone?
1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone has a molecular weight of 431.48 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]anilino]ethanone is sourced from PubChem (CID 70511162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).