[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C20H18F3N3O3 — CID 40633280

IUPAC[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H18F3N3O3/c1-12-7-3-4-8-14(12)24-18(28)13(2)29-17(27)11-26-16-10-6-5-9-15(16)25-19(26)20(21,22)23/h3-10,13H,11H2,1-2H3,(H,24,28)/t13-/m0/s1
InChIKeyBNJHIEDEWYSUQF-ZDUSSCGKSA-N
MW405.38 g/mol
LogP3.93
Rot. Bonds5

About [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 40633280) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID40633280
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H18F3N3O3/c1-12-7-3-4-8-14(12)24-18(28)13(2)29-17(27)11-26-16-10-6-5-9-15(16)25-19(26)20(21,22)23/h3-10,13H,11H2,1-2H3,(H,24,28)/t13-/m0/s1
InChIKeyBNJHIEDEWYSUQF-ZDUSSCGKSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46622619
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46622589
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4302998
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4781178
N-(3-methyl-2-pyridinyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 39951951
(5-methyl-2-propan-2-ylphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3803052
3-methyl-N'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]butanehydrazide
CID 9417778
N-[2-(methylamino)propyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide;hydrochloride
CID 120832280
[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 94371599
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 16589154
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29242867
N-[2-(difluoromethylsulfanyl)phenyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 40723417

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 40633280) is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is Cc1ccccc1NC(=O)[C@H](C)OC(=O)Cn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is BNJHIEDEWYSUQF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12-7-3-4-8-14(12)24-18(28)13(2)29-17(27)11-26-16-10-6-5-9-15(16)25-19(26)20(21,22)23/h3-10,13H,11H2,1-2H3,(H,24,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 405.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 40633280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).