4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

C27H23F3N2OS — CID 143659734

IUPAC4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(SC5CCNCC5)c4)c3)ccnc12
InChIInChI=1S/C27H23F3N2OS/c28-27(29,30)25-9-3-8-24-23(12-15-32-26(24)25)18-4-1-5-19(16-18)33-20-6-2-7-22(17-20)34-21-10-13-31-14-11-21/h1-9,12,15-17,21,31H,10-11,13-14H2
InChIKeySGBMZRIDBNMDEK-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.56
Rot. Bonds5

About 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 143659734) has the molecular formula C27H23F3N2OS and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID143659734
Molecular FormulaC27H23F3N2OS
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(SC5CCNCC5)c4)c3)ccnc12
InChIInChI=1S/C27H23F3N2OS/c28-27(29,30)25-9-3-8-24-23(12-15-32-26(24)25)18-4-1-5-19(16-18)33-20-6-2-7-22(17-20)34-21-10-13-31-14-11-21/h1-9,12,15-17,21,31H,10-11,13-14H2
InChIKeySGBMZRIDBNMDEK-UHFFFAOYSA-N
XLogP7.56
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
3-(3-(3-(3-Methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)propan-1-ol
CID 25099990
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 143659734) is 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is FC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(SC5CCNCC5)c4)c3)ccnc12.
What is the InChIKey of 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is SGBMZRIDBNMDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2OS/c28-27(29,30)25-9-3-8-24-23(12-15-32-26(24)25)18-4-1-5-19(16-18)33-20-6-2-7-22(17-20)34-21-10-13-31-14-11-21/h1-9,12,15-17,21,31H,10-11,13-14H2.
What are the key properties of 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 480.56 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 143659734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).