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

C23H17F3N2OS — CID 68879381

IUPAC3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCSc1cc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)ccn1
InChIInChI=1S/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)29-17-9-10-27-20(12-17)30-2/h3-13H,1-2H3
InChIKeyRZYPXOCXGMGYCN-UHFFFAOYSA-N
MW426.46 g/mol
LogP7.14
Rot. Bonds4

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

3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 68879381) has the molecular formula C23H17F3N2OS and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID68879381
Molecular FormulaC23H17F3N2OS
Molecular Weight426.46 g/mol
Exact Mass426.10
IUPAC Name3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCSc1cc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)ccn1
InChIInChI=1S/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)29-17-9-10-27-20(12-17)30-2/h3-13H,1-2H3
InChIKeyRZYPXOCXGMGYCN-UHFFFAOYSA-N
XLogP7.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline (CID 68879381) is 3-methyl-4-[3-[(2-methylsulfanyl-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?
The canonical SMILES for 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline is CSc1cc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)ccn1.
What is the InChIKey of 3-methyl-4-[3-[(2-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is RZYPXOCXGMGYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/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)29-17-9-10-27-20(12-17)30-2/h3-13H,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-methylsulfanyl-4-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 426.46 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 68879381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).