4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline

C22H15F3N2O2S — CID 68877332

IUPAC4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cccc(-c2ccnc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C22H15F3N2O2S/c1-30(28,29)16-5-2-4-14(12-16)15-8-10-26-20(13-15)17-9-11-27-21-18(17)6-3-7-19(21)22(23,24)25/h2-13H,1H3
InChIKeySZQYIMGIGNHOAG-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.39
Rot. Bonds3

About 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline

4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline (PubChem CID 68877332) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
PubChem CID68877332
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cccc(-c2ccnc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C22H15F3N2O2S/c1-30(28,29)16-5-2-4-14(12-16)15-8-10-26-20(13-15)17-9-11-27-21-18(17)6-3-7-19(21)22(23,24)25/h2-13H,1H3
InChIKeySZQYIMGIGNHOAG-UHFFFAOYSA-N
XLogP5.39
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline (CID 68877332) is 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline is CS(=O)(=O)c1cccc(-c2ccnc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline?
The InChIKey is SZQYIMGIGNHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c1-30(28,29)16-5-2-4-14(12-16)15-8-10-26-20(13-15)17-9-11-27-21-18(17)6-3-7-19(21)22(23,24)25/h2-13H,1H3.
What are the key properties of 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline?
4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline has a molecular weight of 428.44 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68877332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).