4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline

C26H22F3NO2S — CID 46887851

IUPAC4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline
SMILESCC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H22F3NO2S/c1-16(2)22-15-30-25-21(11-6-12-23(25)26(27,28)29)24(22)19-9-4-7-17(13-19)18-8-5-10-20(14-18)33(3,31)32/h4-16H,1-3H3
InChIKeyISMQLWMZRUKHEF-UHFFFAOYSA-N
MW469.53 g/mol
LogP7.11
Rot. Bonds4

About 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline

4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline (PubChem CID 46887851) has the molecular formula C26H22F3NO2S and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline
PubChem CID46887851
Molecular FormulaC26H22F3NO2S
Molecular Weight469.53 g/mol
Exact Mass469.13
IUPAC Name4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline
SMILESCC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H22F3NO2S/c1-16(2)22-15-30-25-21(11-6-12-23(25)26(27,28)29)24(22)19-9-4-7-17(13-19)18-8-5-10-20(14-18)33(3,31)32/h4-16H,1-3H3
InChIKeyISMQLWMZRUKHEF-UHFFFAOYSA-N
XLogP7.11
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 57.11
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
3-Ethyl-4-(3''-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline
CID 46887799
4-(3''-(Methylsulfonyl)biphenyl-3-yl)-3-propyl-8-(trifluoromethyl)quinoline
CID 46887800
8-(1-Methylpiperidin-4-yl)-3-(pyridin-2-ylsulfonyl)quinoline
CID 72549033

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline (CID 46887851) is 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline is CC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline?
The InChIKey is ISMQLWMZRUKHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO2S/c1-16(2)22-15-30-25-21(11-6-12-23(25)26(27,28)29)24(22)19-9-4-7-17(13-19)18-8-5-10-20(14-18)33(3,31)32/h4-16H,1-3H3.
What are the key properties of 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline?
4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline has a molecular weight of 469.53 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylsulfonylphenyl)phenyl]-3-propan-2-yl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 46887851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).