[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

C19H14F3NO6 — CID 7506095

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1)OCO2
InChIInChI=1S/C19H14F3NO6/c1-10(24)13-6-15-16(29-9-28-15)7-14(13)23-17(25)8-27-18(26)11-2-4-12(5-3-11)19(20,21)22/h2-7H,8-9H2,1H3,(H,23,25)
InChIKeyKOXUQYDXFOALFA-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.43
Rot. Bonds5

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 7506095) has the molecular formula C19H14F3NO6 and a molecular weight of 409.32 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID7506095
Molecular FormulaC19H14F3NO6
Molecular Weight409.32 g/mol
Exact Mass409.08
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1)OCO2
InChIInChI=1S/C19H14F3NO6/c1-10(24)13-6-15-16(29-9-28-15)7-14(13)23-17(25)8-27-18(26)11-2-4-12(5-3-11)19(20,21)22/h2-7H,8-9H2,1H3,(H,23,25)
InChIKeyKOXUQYDXFOALFA-UHFFFAOYSA-N
XLogP3.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715103
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815364
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7256866

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 7506095) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is KOXUQYDXFOALFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO6/c1-10(24)13-6-15-16(29-9-28-15)7-14(13)23-17(25)8-27-18(26)11-2-4-12(5-3-11)19(20,21)22/h2-7H,8-9H2,1H3,(H,23,25).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 409.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7506095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).