[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C19H15F4N3O3 — CID 46622589

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H15F4N3O3/c1-11(17(28)24-13-6-4-5-12(20)9-13)29-16(27)10-26-15-8-3-2-7-14(15)25-18(26)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,28)
InChIKeyLUCMVIVCFPOUDQ-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.76
Rot. Bonds5

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 46622589) has the molecular formula C19H15F4N3O3 and a molecular weight of 409.34 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID46622589
Molecular FormulaC19H15F4N3O3
Molecular Weight409.34 g/mol
Exact Mass409.10
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H15F4N3O3/c1-11(17(28)24-13-6-4-5-12(20)9-13)29-16(27)10-26-15-8-3-2-7-14(15)25-18(26)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,28)
InChIKeyLUCMVIVCFPOUDQ-UHFFFAOYSA-N
XLogP3.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 40633280
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46622619
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4302998
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987436
N-(3-iodophenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26517476
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4541562
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 16589154
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26706070
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-quinolin-8-ylacetate
CID 42937435
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383536
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 8577668
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29242867

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 46622589) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is CC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is LUCMVIVCFPOUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3/c1-11(17(28)24-13-6-4-5-12(20)9-13)29-16(27)10-26-15-8-3-2-7-14(15)25-18(26)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,28).
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 409.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 46622589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).