[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

C18H23F3N2O6 — CID 8952991

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C18H23F3N2O6/c1-4-27-14-7-12(5-6-13(14)28-8-11(2)3)16(25)29-9-15(24)23-17(26)22-10-18(19,20)21/h5-7,11H,4,8-10H2,1-3H3,(H2,22,23,24,26)
InChIKeyASDDVFRZRAMDNE-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.66
Rot. Bonds9

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 8952991) has the molecular formula C18H23F3N2O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID8952991
Molecular FormulaC18H23F3N2O6
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C18H23F3N2O6/c1-4-27-14-7-12(5-6-13(14)28-8-11(2)3)16(25)29-9-15(24)23-17(26)22-10-18(19,20)21/h5-7,11H,4,8-10H2,1-3H3,(H2,22,23,24,26)
InChIKeyASDDVFRZRAMDNE-UHFFFAOYSA-N
XLogP2.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535390
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate
CID 27385999
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7500692
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 46617845
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405
[2-(methylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561800
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 29201029
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 26829936
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4833820
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
CID 26734941

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (CID 8952991) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCC(C)C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is ASDDVFRZRAMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O6/c1-4-27-14-7-12(5-6-13(14)28-8-11(2)3)16(25)29-9-15(24)23-17(26)22-10-18(19,20)21/h5-7,11H,4,8-10H2,1-3H3,(H2,22,23,24,26).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 420.38 g/mol, XLogP of 2.66, 9 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-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 8952991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).