2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid

C25H15F3N2O4S — CID 68877493

IUPAC2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid
SMILESN#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(=O)(=O)CC(=O)O)c2)c1
InChIInChI=1S/C25H15F3N2O4S/c26-25(27,28)21-9-3-8-20-23(18(12-29)13-30-24(20)21)17-6-1-4-15(10-17)16-5-2-7-19(11-16)35(33,34)14-22(31)32/h1-11,13H,14H2,(H,31,32)
InChIKeyUXLWGWMNSOVSNK-UHFFFAOYSA-N
MW496.47 g/mol
LogP5.32
Rot. Bonds5

About 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid

2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 68877493) has the molecular formula C25H15F3N2O4S and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid
PubChem CID68877493
Molecular FormulaC25H15F3N2O4S
Molecular Weight496.47 g/mol
Exact Mass496.07
IUPAC Name2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid
SMILESN#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(=O)(=O)CC(=O)O)c2)c1
InChIInChI=1S/C25H15F3N2O4S/c26-25(27,28)21-9-3-8-20-23(18(12-29)13-30-24(20)21)17-6-1-4-15(10-17)16-5-2-7-19(11-16)35(33,34)14-22(31)32/h1-11,13H,14H2,(H,31,32)
InChIKeyUXLWGWMNSOVSNK-UHFFFAOYSA-N
XLogP5.32
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid (CID 68877493) is 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid is N#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(=O)(=O)CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is UXLWGWMNSOVSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N2O4S/c26-25(27,28)21-9-3-8-20-23(18(12-29)13-30-24(20)21)17-6-1-4-15(10-17)16-5-2-7-19(11-16)35(33,34)14-22(31)32/h1-11,13H,14H2,(H,31,32).
What are the key properties of 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid?
2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 496.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 68877493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).