[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

C20H19F3N2O6 — CID 29169567

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3N2O6/c1-29-16-4-2-3-14(9-16)25-18(27)11-30-15-7-5-13(6-8-15)19(28)31-10-17(26)24-12-20(21,22)23/h2-9H,10-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyHUAHQFPWMIJXQH-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.55
Rot. Bonds9

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 29169567) has the molecular formula C20H19F3N2O6 and a molecular weight of 440.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID29169567
Molecular FormulaC20H19F3N2O6
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3N2O6/c1-29-16-4-2-3-14(9-16)25-18(27)11-30-15-7-5-13(6-8-15)19(28)31-10-17(26)24-12-20(21,22)23/h2-9H,10-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyHUAHQFPWMIJXQH-UHFFFAOYSA-N
XLogP2.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 3453906
[2-(2-tert-butylanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 42967141
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538978
(2-benzamido-2-oxoethyl) 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538923
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 55319130
[2-(cyclopentylamino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539000
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538998
(3-fluorophenyl)methyl 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538887
methyl 3-[[4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoyl]oxymethyl]benzoate
CID 29405129

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (CID 29169567) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)c1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is HUAHQFPWMIJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6/c1-29-16-4-2-3-14(9-16)25-18(27)11-30-15-7-5-13(6-8-15)19(28)31-10-17(26)24-12-20(21,22)23/h2-9H,10-12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 440.37 g/mol, XLogP of 2.55, 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-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 29169567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).