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

C20H19F3N2O6 — CID 26829936

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C20H19F3N2O6/c1-29-16-9-14(7-8-15(16)30-10-13-5-3-2-4-6-13)18(27)31-11-17(26)25-19(28)24-12-20(21,22)23/h2-9H,10-12H2,1H3,(H2,24,25,26,28)
InChIKeyQLKMAGCSJPPZKA-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.82
Rot. Bonds8

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

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 26829936) has the molecular formula C20H19F3N2O6 and a molecular weight of 440.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID26829936
Molecular FormulaC20H19F3N2O6
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C20H19F3N2O6/c1-29-16-9-14(7-8-15(16)30-10-13-5-3-2-4-6-13)18(27)31-11-17(26)25-19(28)24-12-20(21,22)23/h2-9H,10-12H2,1H3,(H2,24,25,26,28)
InChIKeyQLKMAGCSJPPZKA-UHFFFAOYSA-N
XLogP2.82
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 46617845
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate
CID 27385999
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952991
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964839
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964833
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 8737123
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate (CID 26829936) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is QLKMAGCSJPPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6/c1-29-16-9-14(7-8-15(16)30-10-13-5-3-2-4-6-13)18(27)31-11-17(26)25-19(28)24-12-20(21,22)23/h2-9H,10-12H2,1H3,(H2,24,25,26,28).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 440.37 g/mol, XLogP of 2.82, 8 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-phenylmethoxybenzoate is sourced from PubChem (CID 26829936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).