3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

C19H18BrF3N2O3 — CID 27773146

IUPAC3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C19H18BrF3N2O3/c1-3-8-25(19(27)11-4-7-15(28-2)12(20)9-11)10-16(26)24-14-6-5-13(21)17(22)18(14)23/h4-7,9H,3,8,10H2,1-2H3,(H,24,26)
InChIKeyPNXDGIRYMCIHTG-UHFFFAOYSA-N
MW459.26 g/mol
LogP4.37
Rot. Bonds7

About 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (PubChem CID 27773146) has the molecular formula C19H18BrF3N2O3 and a molecular weight of 459.26 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
PubChem CID27773146
Molecular FormulaC19H18BrF3N2O3
Molecular Weight459.26 g/mol
Exact Mass458.05
IUPAC Name3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C19H18BrF3N2O3/c1-3-8-25(19(27)11-4-7-15(28-2)12(20)9-11)10-16(26)24-14-6-5-13(21)17(22)18(14)23/h4-7,9H,3,8,10H2,1-2H3,(H,24,26)
InChIKeyPNXDGIRYMCIHTG-UHFFFAOYSA-N
XLogP4.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
3-bromo-4-methoxy-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 61040728
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 26730465
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 46554944
2-[[2-(4-acetyl-2-methoxyphenoxy)acetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 26730530
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 27773087
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
CID 27773093
2-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790031

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (CID 27773146) is 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The InChIKey is PNXDGIRYMCIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O3/c1-3-8-25(19(27)11-4-7-15(28-2)12(20)9-11)10-16(26)24-14-6-5-13(21)17(22)18(14)23/h4-7,9H,3,8,10H2,1-2H3,(H,24,26).
What are the key properties of 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide has a molecular weight of 459.26 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is sourced from PubChem (CID 27773146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).