3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline

C22H16F3N3O2S — CID 91163907

IUPAC3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccnc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C22H16F3N3O2S/c1-13-12-27-20-16(7-4-8-17(20)22(23,24)25)19(13)15-6-3-5-14(11-15)18-9-10-26-21(28-18)31(2,29)30/h3-12H,1-2H3
InChIKeyZWIQFWQCVSUFAC-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.09
Rot. Bonds3

About 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 91163907) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID91163907
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccnc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C22H16F3N3O2S/c1-13-12-27-20-16(7-4-8-17(20)22(23,24)25)19(13)15-6-3-5-14(11-15)18-9-10-26-21(28-18)31(2,29)30/h3-12H,1-2H3
InChIKeyZWIQFWQCVSUFAC-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline (CID 91163907) is 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccnc(S(C)(=O)=O)n2)c1.
What is the InChIKey of 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is ZWIQFWQCVSUFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-13-12-27-20-16(7-4-8-17(20)22(23,24)25)19(13)15-6-3-5-14(11-15)18-9-10-26-21(28-18)31(2,29)30/h3-12H,1-2H3.
What are the key properties of 3-methyl-4-[3-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(2-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-(2-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 91163907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).