[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

C21H20F4N2O5 — CID 46681292

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESNC(=O)CCN(C(=O)COC(=O)c1ccc(COCC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H20F4N2O5/c22-16-5-7-17(8-6-16)27(10-9-18(26)28)19(29)12-32-20(30)15-3-1-14(2-4-15)11-31-13-21(23,24)25/h1-8H,9-13H2,(H2,26,28)
InChIKeyZCFLGRXQHYDNTD-UHFFFAOYSA-N
MW456.39 g/mol
LogP2.97
Rot. Bonds10

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 46681292) has the molecular formula C21H20F4N2O5 and a molecular weight of 456.39 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID46681292
Molecular FormulaC21H20F4N2O5
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESNC(=O)CCN(C(=O)COC(=O)c1ccc(COCC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H20F4N2O5/c22-16-5-7-17(8-6-16)27(10-9-18(26)28)19(29)12-32-20(30)15-3-1-14(2-4-15)11-31-13-21(23,24)25/h1-8H,9-13H2,(H2,26,28)
InChIKeyZCFLGRXQHYDNTD-UHFFFAOYSA-N
XLogP2.97
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate 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

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55448882
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
N-(3-aminopropyl)-N-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103205332
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 91641393
3-(4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino)propanamide
CID 17419918

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 46681292) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is NC(=O)CCN(C(=O)COC(=O)c1ccc(COCC(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is ZCFLGRXQHYDNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O5/c22-16-5-7-17(8-6-16)27(10-9-18(26)28)19(29)12-32-20(30)15-3-1-14(2-4-15)11-31-13-21(23,24)25/h1-8H,9-13H2,(H2,26,28).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 456.39 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 46681292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).