2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide

C21H24F3N3O2 — CID 9043121

IUPAC2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(CN(C)C(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C21H24F3N3O2/c1-13-5-6-15(14(2)9-13)10-27(4)19(29)12-26(3)11-18(28)25-17-8-7-16(22)20(23)21(17)24/h5-9H,10-12H2,1-4H3,(H,25,28)
InChIKeyXHLABFFPVPNMJU-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.25
Rot. Bonds7

About 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 9043121) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID9043121
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(CN(C)C(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C21H24F3N3O2/c1-13-5-6-15(14(2)9-13)10-27(4)19(29)12-26(3)11-18(28)25-17-8-7-16(22)20(23)21(17)24/h5-9H,10-12H2,1-4H3,(H,25,28)
InChIKeyXHLABFFPVPNMJU-UHFFFAOYSA-N
XLogP3.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.25
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

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043120
2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 9037765
N,2,5-trimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2450403
2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550801
N-(2,5-dimethylphenyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045365
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8712055
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9045618
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(4-methylphenyl)acetamide
CID 9045250
2-[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197603
N-[(2,4-dimethylphenyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 62648755
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide (CID 9043121) is 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide is Cc1ccc(CN(C)C(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(C)c1.
What is the InChIKey of 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is XHLABFFPVPNMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-13-5-6-15(14(2)9-13)10-27(4)19(29)12-26(3)11-18(28)25-17-8-7-16(22)20(23)21(17)24/h5-9H,10-12H2,1-4H3,(H,25,28).
What are the key properties of 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 407.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 9043121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).