[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C21H17F4N3O3 — CID 16589154

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)OC(C(=O)NC1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H17F4N3O3/c22-13-7-5-12(6-8-13)18(19(30)26-14-9-10-14)31-17(29)11-28-16-4-2-1-3-15(16)27-20(28)21(23,24)25/h1-8,14,18H,9-11H2,(H,26,30)
InChIKeyWEFZYNRVCRHMLE-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.76
Rot. Bonds6

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 16589154) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID16589154
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)OC(C(=O)NC1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H17F4N3O3/c22-13-7-5-12(6-8-13)18(19(30)26-14-9-10-14)31-17(29)11-28-16-4-2-1-3-15(16)27-20(28)21(23,24)25/h1-8,14,18H,9-11H2,(H,26,30)
InChIKeyWEFZYNRVCRHMLE-UHFFFAOYSA-N
XLogP3.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]acetamide
CID 18163659
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26706070
N-cyclopropyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 26905640
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46622589
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 40633280
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16601927
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46622619
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 16589188
N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 24679534
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4541562
1-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzimidazole
CID 1472616
2-[2-(trifluoromethyl)benzimidazol-1-yl]-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]acetamide
CID 30602465

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 16589154) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is O=C(Cn1c(C(F)(F)F)nc2ccccc21)OC(C(=O)NC1CC1)c1ccc(F)cc1.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is WEFZYNRVCRHMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c22-13-7-5-12(6-8-13)18(19(30)26-14-9-10-14)31-17(29)11-28-16-4-2-1-3-15(16)27-20(28)21(23,24)25/h1-8,14,18H,9-11H2,(H,26,30).
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 435.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 16589154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).