[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate

C18H17FN4O3 — CID 18277794

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate
SMILESCCC(OC(=O)Cn1nnc2ccccc21)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3/c1-2-16(18(25)20-13-9-7-12(19)8-10-13)26-17(24)11-23-15-6-4-3-5-14(15)21-22-23/h3-10,16H,2,11H2,1H3,(H,20,25)
InChIKeyFOYWWSFULMCRAV-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.53
Rot. Bonds6

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate (PubChem CID 18277794) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate
PubChem CID18277794
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate
SMILESCCC(OC(=O)Cn1nnc2ccccc21)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3/c1-2-16(18(25)20-13-9-7-12(19)8-10-13)26-17(24)11-23-15-6-4-3-5-14(15)21-22-23/h3-10,16H,2,11H2,1H3,(H,20,25)
InChIKeyFOYWWSFULMCRAV-UHFFFAOYSA-N
XLogP2.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16575644
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 55374014
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
CID 1435847
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3202429
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 4625190
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3202431
2-(benzotriazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 8025586
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805841
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 43820313
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate
CID 118256646

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate (CID 18277794) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate is CCC(OC(=O)Cn1nnc2ccccc21)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is FOYWWSFULMCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-2-16(18(25)20-13-9-7-12(19)8-10-13)26-17(24)11-23-15-6-4-3-5-14(15)21-22-23/h3-10,16H,2,11H2,1H3,(H,20,25).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 356.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 18277794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).