4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

C20H20F3N3O5 — CID 46554944

IUPAC4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O5/c1-3-9-25(11-17(27)24-14-7-6-13(21)18(22)19(14)23)20(28)12-5-8-16(31-4-2)15(10-12)26(29)30/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,27)
InChIKeyLREVERYWYTURMB-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.90
Rot. Bonds9

About 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (PubChem CID 46554944) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
PubChem CID46554944
Molecular FormulaC20H20F3N3O5
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC Name4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O5/c1-3-9-25(11-17(27)24-14-7-6-13(21)18(22)19(14)23)20(28)12-5-8-16(31-4-2)15(10-12)26(29)30/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,27)
InChIKeyLREVERYWYTURMB-UHFFFAOYSA-N
XLogP3.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
CID 27773093
3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773146
2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 51143517
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 27773087
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 26730465
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
2-[[2-(4-acetyl-2-methoxyphenoxy)acetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 26730530
2-(4-methyl-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 8538741
4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9392082

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The IUPAC name of 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (CID 46554944) is 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.
What is the SMILES notation for 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The canonical SMILES for 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(OCC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The InChIKey is LREVERYWYTURMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5/c1-3-9-25(11-17(27)24-14-7-6-13(21)18(22)19(14)23)20(28)12-5-8-16(31-4-2)15(10-12)26(29)30/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,27).
What are the key properties of 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide has a molecular weight of 439.39 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is sourced from PubChem (CID 46554944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).