[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C19H15BrF3N3O3 — CID 29242867

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCc1cc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1Br
InChIInChI=1S/C19H15BrF3N3O3/c1-11-8-12(6-7-13(11)20)24-16(27)10-29-17(28)9-26-15-5-3-2-4-14(15)25-18(26)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,27)
InChIKeyASQMKEJMMRKVRW-UHFFFAOYSA-N
MW470.25 g/mol
LogP4.31
Rot. Bonds5

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 29242867) has the molecular formula C19H15BrF3N3O3 and a molecular weight of 470.25 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID29242867
Molecular FormulaC19H15BrF3N3O3
Molecular Weight470.25 g/mol
Exact Mass469.02
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCc1cc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1Br
InChIInChI=1S/C19H15BrF3N3O3/c1-11-8-12(6-7-13(11)20)24-16(27)10-29-17(28)9-26-15-5-3-2-4-14(15)25-18(26)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,27)
InChIKeyASQMKEJMMRKVRW-UHFFFAOYSA-N
XLogP4.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.25
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 16543456
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4541562
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29348413
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3540425
[2-(benzylamino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4779634
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29315136
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4235992
N-(4-bromo-3-methylphenyl)-2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]acetamide
CID 42971048
methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5113790
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 37003501
N-(3-iodophenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26517476
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetate
CID 4798785

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 29242867) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is Cc1cc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is ASQMKEJMMRKVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O3/c1-11-8-12(6-7-13(11)20)24-16(27)10-29-17(28)9-26-15-5-3-2-4-14(15)25-18(26)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,27).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 470.25 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 29242867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).