[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate

C25H15F3N2O4S — CID 56597859

IUPAC[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H15F3N2O4S/c1-35(32,33)19-8-3-6-16(12-19)24(31)34-18-7-2-5-15(11-18)22-17(13-29)14-30-23-20(22)9-4-10-21(23)25(26,27)28/h2-12,14H,1H3
InChIKeyLOSPOFRUBFNPFU-UHFFFAOYSA-N
MW496.47 g/mol
LogP5.41
Rot. Bonds4

About [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate

[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate (PubChem CID 56597859) has the molecular formula C25H15F3N2O4S and a molecular weight of 496.47 g/mol. Its IUPAC name is [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
PubChem CID56597859
Molecular FormulaC25H15F3N2O4S
Molecular Weight496.47 g/mol
Exact Mass496.07
IUPAC Name[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H15F3N2O4S/c1-35(32,33)19-8-3-6-16(12-19)24(31)34-18-7-2-5-15(11-18)22-17(13-29)14-30-23-20(22)9-4-10-21(23)25(26,27)28/h2-12,14H,1H3
InChIKeyLOSPOFRUBFNPFU-UHFFFAOYSA-N
XLogP5.41
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597856
[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
CID 56597860
2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid
CID 68877493
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine
CID 68878110
N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine
CID 68876930
4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide
CID 68879526
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
CID 68879022
[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228
2-amino-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
CID 68879223
8-fluoro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide
CID 46225246

Frequently Asked Questions

What is the IUPAC name of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The IUPAC name of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate (CID 56597859) is [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The InChIKey is LOSPOFRUBFNPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N2O4S/c1-35(32,33)19-8-3-6-16(12-19)24(31)34-18-7-2-5-15(11-18)22-17(13-29)14-30-23-20(22)9-4-10-21(23)25(26,27)28/h2-12,14H,1H3.
What are the key properties of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate has a molecular weight of 496.47 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 56597859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).