[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate

C16H19F3N2O6 — CID 46617845

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C16H19F3N2O6/c1-9(2)27-11-5-4-10(6-12(11)25-3)14(23)26-7-13(22)21-15(24)20-8-16(17,18)19/h4-6,9H,7-8H2,1-3H3,(H2,20,21,22,24)
InChIKeyZLSQTDYJKRPDCN-UHFFFAOYSA-N
MW392.33 g/mol
LogP2.03
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 46617845) has the molecular formula C16H19F3N2O6 and a molecular weight of 392.33 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID46617845
Molecular FormulaC16H19F3N2O6
Molecular Weight392.33 g/mol
Exact Mass392.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C16H19F3N2O6/c1-9(2)27-11-5-4-10(6-12(11)25-3)14(23)26-7-13(22)21-15(24)20-8-16(17,18)19/h4-6,9H,7-8H2,1-3H3,(H2,20,21,22,24)
InChIKeyZLSQTDYJKRPDCN-UHFFFAOYSA-N
XLogP2.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 26829936
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952991
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501182
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214460
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate
CID 2448929
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062328
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501196
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate
CID 27385999
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 8737123

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 46617845) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OC(C)C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is ZLSQTDYJKRPDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O6/c1-9(2)27-11-5-4-10(6-12(11)25-3)14(23)26-7-13(22)21-15(24)20-8-16(17,18)19/h4-6,9H,7-8H2,1-3H3,(H2,20,21,22,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 392.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 46617845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).