[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

C20H18F3N3O7 — CID 3938129

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(N)=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O7/c1-31-15-8-11(18(29)33-10-17(28)26-19(24)30)6-7-14(15)32-9-16(27)25-13-5-3-2-4-12(13)20(21,22)23/h2-8H,9-10H2,1H3,(H,25,27)(H3,24,26,28,30)
InChIKeyVVXITNGDMJVSOR-UHFFFAOYSA-N
MW469.37 g/mol
LogP2.08
Rot. Bonds8

About [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 3938129) has the molecular formula C20H18F3N3O7 and a molecular weight of 469.37 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID3938129
Molecular FormulaC20H18F3N3O7
Molecular Weight469.37 g/mol
Exact Mass469.11
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(N)=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O7/c1-31-15-8-11(18(29)33-10-17(28)26-19(24)30)6-7-14(15)32-9-16(27)25-13-5-3-2-4-12(13)20(21,22)23/h2-8H,9-10H2,1H3,(H,25,27)(H3,24,26,28,30)
InChIKeyVVXITNGDMJVSOR-UHFFFAOYSA-N
XLogP2.08
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate with MolForge

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3536553
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4304211
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2472823
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
[2-oxo-2-(propylamino)ethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 3375002
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-(carbamoylamino)benzoate
CID 2527951
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
2-[4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 119134260
N-[2-(trifluoromethyl)phenyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978103
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (CID 3938129) is [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is COc1cc(C(=O)OCC(=O)NC(N)=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is VVXITNGDMJVSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O7/c1-31-15-8-11(18(29)33-10-17(28)26-19(24)30)6-7-14(15)32-9-16(27)25-13-5-3-2-4-12(13)20(21,22)23/h2-8H,9-10H2,1H3,(H,25,27)(H3,24,26,28,30).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 469.37 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 3938129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).