3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

C25H20F3NO2S — CID 46887799

IUPAC3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C25H20F3NO2S/c1-3-16-15-29-24-21(11-6-12-22(24)25(26,27)28)23(16)19-9-4-7-17(13-19)18-8-5-10-20(14-18)32(2,30)31/h4-15H,3H2,1-2H3
InChIKeyDRNWBBRZORIYEI-UHFFFAOYSA-N
MW455.50 g/mol
LogP6.55
Rot. Bonds4

About 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 46887799) has the molecular formula C25H20F3NO2S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID46887799
Molecular FormulaC25H20F3NO2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Name3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C25H20F3NO2S/c1-3-16-15-29-24-21(11-6-12-22(24)25(26,27)28)23(16)19-9-4-7-17(13-19)18-8-5-10-20(14-18)32(2,30)31/h4-15H,3H2,1-2H3
InChIKeyDRNWBBRZORIYEI-UHFFFAOYSA-N
XLogP6.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-(Methylsulfonyl)phenyl)-3-phenylquinoline
CID 46232132
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
2-(8-(3-(((4-Fluorobenzyl)(4-(methylsulfonyl)phenyl)amino)methyl)phenyl)quinolin-6-yl)-2-methylpropanenitrile
CID 10196596
8-(3-(2-(Cyclopropylsulfonyl)-2-fluoro-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10211390
8-[3-[2-Dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10211456
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061
8-(3''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10254542
(E)-6-isopropyl-8-(3-(2-(5-methylpyridin-2-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)quinoline
CID 10301548
8-(4''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10390387
4-(3''-(Methylsulfonyl)biphenyl-3-yl)-3-propyl-8-(trifluoromethyl)quinoline
CID 46887800
3-Isopropyl-4-(3''-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline
CID 46887851
4-(4-Chlorophenyl)-7-fluoro-3-[(4-fluorophenyl)sulfonyl]quinoline
CID 25167449

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (CID 46887799) is 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is CCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is DRNWBBRZORIYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO2S/c1-3-16-15-29-24-21(11-6-12-22(24)25(26,27)28)23(16)19-9-4-7-17(13-19)18-8-5-10-20(14-18)32(2,30)31/h4-15H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 455.50 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 46887799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).