3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline

C22H16F3N3O2S — CID 68877485

IUPAC3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)ncn2)c1
InChIInChI=1S/C22H16F3N3O2S/c1-13-11-26-21-16(7-4-8-17(21)22(23,24)25)20(13)15-6-3-5-14(9-15)18-10-19(28-12-27-18)31(2,29)30/h3-12H,1-2H3
InChIKeyMGYNPLBBVCVHDU-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.09
Rot. Bonds3

About 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 68877485) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID68877485
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)ncn2)c1
InChIInChI=1S/C22H16F3N3O2S/c1-13-11-26-21-16(7-4-8-17(21)22(23,24)25)20(13)15-6-3-5-14(9-15)18-10-19(28-12-27-18)31(2,29)30/h3-12H,1-2H3
InChIKeyMGYNPLBBVCVHDU-UHFFFAOYSA-N
XLogP5.09
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
3-[1-(4-Methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazol-2-yl]-quinoline
CID 10693269
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
CID 164514641
2-(2-(methylsulfonyl)ethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 44587705
7-(2-Aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine
CID 91800632
(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 71735265
5-(4-{2-[(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)sulfonyl]-6-(trifluoromethyl)pyridin-3-yl}-2-fluorophenyl)pyrimidin-2-amine
CID 90329765
5-{2-Fluoro-4-[2-(phenylsulfonyl)pyridin-3-yl]phenyl}pyrimidin-2-amine
CID 90329831
5-(2-Fluoro-4-{2-[(1-methylethyl)sulfonyl]-6-(trifluoromethyl)pyridin-3-yl}phenyl)pyrimidin-2-amine
CID 90329842
N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118307655
(R)-2-(2-(4-fluorophenyl)-4-(3-(methylsulfonyl)phenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 118883504

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline (CID 68877485) is 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)ncn2)c1.
What is the InChIKey of 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is MGYNPLBBVCVHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-13-11-26-21-16(7-4-8-17(21)22(23,24)25)20(13)15-6-3-5-14(9-15)18-10-19(28-12-27-18)31(2,29)30/h3-12H,1-2H3.
What are the key properties of 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 443.45 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68877485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).