4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile

C24H15F3N2O3S — CID 25099842

IUPAC4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H15F3N2O3S/c1-33(30,31)19-8-3-7-18(12-19)32-17-6-2-5-15(11-17)22-16(13-28)14-29-23-20(22)9-4-10-21(23)24(25,26)27/h2-12,14H,1H3
InChIKeyDHCPTZAZDOXILJ-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.99
Rot. Bonds4

About 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile

4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile (PubChem CID 25099842) has the molecular formula C24H15F3N2O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile
PubChem CID25099842
Molecular FormulaC24H15F3N2O3S
Molecular Weight468.46 g/mol
Exact Mass468.08
IUPAC Name4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H15F3N2O3S/c1-33(30,31)19-8-3-7-18(12-19)32-17-6-2-5-15(11-17)22-16(13-28)14-29-23-20(22)9-4-10-21(23)24(25,26)27/h2-12,14H,1H3
InChIKeyDHCPTZAZDOXILJ-UHFFFAOYSA-N
XLogP5.99
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile?
The IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile (CID 25099842) is 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile is CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile?
The InChIKey is DHCPTZAZDOXILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3S/c1-33(30,31)19-8-3-7-18(12-19)32-17-6-2-5-15(11-17)22-16(13-28)14-29-23-20(22)9-4-10-21(23)24(25,26)27/h2-12,14H,1H3.
What are the key properties of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile?
4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile has a molecular weight of 468.46 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 25099842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).