2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide

C20H21BrF3N3O2 — CID 55351143

IUPAC2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21BrF3N3O2/c1-12-10-15(21)6-9-17(12)26-18(28)11-27(3)13(2)19(29)25-16-7-4-14(5-8-16)20(22,23)24/h4-10,13H,11H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNYKYCRHMAQIKHT-UHFFFAOYSA-N
MW472.31 g/mol
LogP4.67
Rot. Bonds6

About 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 55351143) has the molecular formula C20H21BrF3N3O2 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID55351143
Molecular FormulaC20H21BrF3N3O2
Molecular Weight472.31 g/mol
Exact Mass471.08
IUPAC Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21BrF3N3O2/c1-12-10-15(21)6-9-17(12)26-18(28)11-27(3)13(2)19(29)25-16-7-4-14(5-8-16)20(22,23)24/h4-10,13H,11H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNYKYCRHMAQIKHT-UHFFFAOYSA-N
XLogP4.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 42911653
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46801955
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
CID 25387209
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 25442603
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 46646847
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 31378015
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11938729

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 55351143) is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NYKYCRHMAQIKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3N3O2/c1-12-10-15(21)6-9-17(12)26-18(28)11-27(3)13(2)19(29)25-16-7-4-14(5-8-16)20(22,23)24/h4-10,13H,11H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide?
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 472.31 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 55351143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).