[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C22H20F3N3O5S — CID 43026303

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc21
InChIInChI=1S/C22H20F3N3O5S/c1-34(31,32)28-10-4-5-14-11-15(8-9-17(14)28)19(29)13-33-20(30)12-27-18-7-3-2-6-16(18)26-21(27)22(23,24)25/h2-3,6-9,11H,4-5,10,12-13H2,1H3
InChIKeyGLCANHXZIUXSFN-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.19
Rot. Bonds6

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 43026303) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID43026303
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc21
InChIInChI=1S/C22H20F3N3O5S/c1-34(31,32)28-10-4-5-14-11-15(8-9-17(14)28)19(29)13-33-20(30)12-27-18-7-3-2-6-16(18)26-21(27)22(23,24)25/h2-3,6-9,11H,4-5,10,12-13H2,1H3
InChIKeyGLCANHXZIUXSFN-UHFFFAOYSA-N
XLogP3.19
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate 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

1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 40756316
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449489
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] oxane-4-carboxylate
CID 55375047
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29315136
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238543
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 39811645
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 31661676
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 8-fluoroquinoline-3-carboxylate
CID 167881291
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927092

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 43026303) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc21.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is GLCANHXZIUXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c1-34(31,32)28-10-4-5-14-11-15(8-9-17(14)28)19(29)13-33-20(30)12-27-18-7-3-2-6-16(18)26-21(27)22(23,24)25/h2-3,6-9,11H,4-5,10,12-13H2,1H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 495.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 43026303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).