3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide

C20H20BrF3N2O2 — CID 112812467

IUPAC3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)NC(CC(=O)N(C)Cc1ccccc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrF3N2O2/c1-13(27)25-18(14-7-9-16(21)10-8-14)11-19(28)26(2)12-15-5-3-4-6-17(15)20(22,23)24/h3-10,18H,11-12H2,1-2H3,(H,25,27)
InChIKeyQHGJFLJVDYKOLJ-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.69
Rot. Bonds6

About 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide

3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 112812467) has the molecular formula C20H20BrF3N2O2 and a molecular weight of 457.29 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID112812467
Molecular FormulaC20H20BrF3N2O2
Molecular Weight457.29 g/mol
Exact Mass456.07
IUPAC Name3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)NC(CC(=O)N(C)Cc1ccccc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrF3N2O2/c1-13(27)25-18(14-7-9-16(21)10-8-14)11-19(28)26(2)12-15-5-3-4-6-17(15)20(22,23)24/h3-10,18H,11-12H2,1-2H3,(H,25,27)
InChIKeyQHGJFLJVDYKOLJ-UHFFFAOYSA-N
XLogP4.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
CID 119362579
(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide
CID 26006172
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
N-[(1R)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]acetamide
CID 129412209
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 112813664
3-acetamido-3-(4-bromophenyl)-N-(1,2-diphenylethyl)propanamide
CID 112773016
3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide
CID 112811989
3-acetamido-3-(4-bromophenyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 112822716
2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047417
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (CID 112812467) is 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is CC(=O)NC(CC(=O)N(C)Cc1ccccc1C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is QHGJFLJVDYKOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O2/c1-13(27)25-18(14-7-9-16(21)10-8-14)11-19(28)26(2)12-15-5-3-4-6-17(15)20(22,23)24/h3-10,18H,11-12H2,1-2H3,(H,25,27).
What are the key properties of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 457.29 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 112812467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).