[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium

C19H19Cl2F3N3O2+ — CID 2698567

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H18Cl2F3N3O2/c1-2-5-27(9-16(28)25-13-7-11(20)6-12(21)8-13)10-17(29)26-15-4-3-14(22)18(23)19(15)24/h3-4,6-8H,2,5,9-10H2,1H3,(H,25,28)(H,26,29)/p+1
InChIKeyTYDPCFOMBQFAFW-UHFFFAOYSA-O
MW449.28 g/mol
LogP3.28
Rot. Bonds8

About [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium

[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium (PubChem CID 2698567) has the molecular formula C19H19Cl2F3N3O2+ and a molecular weight of 449.28 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
PubChem CID2698567
Molecular FormulaC19H19Cl2F3N3O2+
Molecular Weight449.28 g/mol
Exact Mass448.08
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H18Cl2F3N3O2/c1-2-5-27(9-16(28)25-13-7-11(20)6-12(21)8-13)10-17(29)26-15-4-3-14(22)18(23)19(15)24/h3-4,6-8H,2,5,9-10H2,1H3,(H,25,28)(H,26,29)/p+1
InChIKeyTYDPCFOMBQFAFW-UHFFFAOYSA-O
XLogP3.28
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
CID 2698581
N'-(3,5-dichlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]oxamide
CID 47043076
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8905305
[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197881
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 9433362
[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197745
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
N-propyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108940771
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium (CID 2698567) is [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium is CCC[NH+](CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
The InChIKey is TYDPCFOMBQFAFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18Cl2F3N3O2/c1-2-5-27(9-16(28)25-13-7-11(20)6-12(21)8-13)10-17(29)26-15-4-3-14(22)18(23)19(15)24/h3-4,6-8H,2,5,9-10H2,1H3,(H,25,28)(H,26,29)/p+1.
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium has a molecular weight of 449.28 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium is sourced from PubChem (CID 2698567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).