3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline

C46H34F6N4O4S2 — CID 159727193

IUPAC3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCSc1cc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)ccn1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccnc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C23H17F3N2O3S.C23H17F3N2OS/c1-14-13-28-22-18(7-4-8-19(22)23(24,25)26)21(14)15-5-3-6-16(11-15)31-17-9-10-27-20(12-17)32(2,29)30;1-14-13-28-22-18(7-4-8-19(22)23(24,25)26)21(14)15-5-3-6-16(11-15)29-17-9-10-27-20(12-17)30-2/h3-13H,1-2H3;3-13H,1-2H3
InChIKeyNAUAEYQWLYBHNX-UHFFFAOYSA-N
MW884.92 g/mol
LogP12.96
Rot. Bonds8

About 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 159727193) has the molecular formula C46H34F6N4O4S2 and a molecular weight of 884.92 g/mol. Its IUPAC name is 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID159727193
Molecular FormulaC46H34F6N4O4S2
Molecular Weight884.92 g/mol
Exact Mass884.19
IUPAC Name3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCSc1cc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)ccn1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccnc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C23H17F3N2O3S.C23H17F3N2OS/c1-14-13-28-22-18(7-4-8-19(22)23(24,25)26)21(14)15-5-3-6-16(11-15)31-17-9-10-27-20(12-17)32(2,29)30;1-14-13-28-22-18(7-4-8-19(22)23(24,25)26)21(14)15-5-3-6-16(11-15)29-17-9-10-27-20(12-17)30-2/h3-13H,1-2H3;3-13H,1-2H3
InChIKeyNAUAEYQWLYBHNX-UHFFFAOYSA-N
XLogP12.96
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.92
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline with MolForge

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Related Compounds

4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
3-Methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100150
3-Benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100311
8-(3-(Difluoromethoxy)phenyl)-6-((4-(methylsulfonyl)phenoxy)methyl)quinoline
CID 46933994
3-Methyl-4-(3-(2-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25099837
4-(3-(3-(Isobutylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099838
4-(3-(3-(Isopentylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099839
4-(3-(3-(Methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carbonitrile
CID 25099842
4-(3-(3-(3-Methoxypropylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099991
3-Methyl-4-(3-(4-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100147
2-Methyl-4-(3-(3-(3-methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)butan-2-ol
CID 25100148
4-(3-(3-Fluoro-5-(methylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25100151

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline (CID 159727193) is 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline is CSc1cc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)ccn1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccnc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is NAUAEYQWLYBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S.C23H17F3N2OS/c1-14-13-28-22-18(7-4-8-19(22)23(24,25)26)21(14)15-5-3-6-16(11-15)31-17-9-10-27-20(12-17)32(2,29)30;1-14-13-28-22-18(7-4-8-19(22)23(24,25)26)21(14)15-5-3-6-16(11-15)29-17-9-10-27-20(12-17)30-2/h3-13H,1-2H3;3-13H,1-2H3.
What are the key properties of 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 884.92 g/mol, XLogP of 12.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(2-methylsulfonyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 159727193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).