4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

C23H26BrF3N2O3 — CID 108934109

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2ccccc2CNC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C23H26BrF3N2O3/c1-22(2,3)16-10-11-19(17(24)13-16)32-12-6-9-20(30)29-18-8-5-4-7-15(18)14-28-21(31)23(25,26)27/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,28,31)(H,29,30)
InChIKeySSIDYTBTQMBLMB-UHFFFAOYSA-N
MW515.37 g/mol
LogP5.72
Rot. Bonds8

About 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (PubChem CID 108934109) has the molecular formula C23H26BrF3N2O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
PubChem CID108934109
Molecular FormulaC23H26BrF3N2O3
Molecular Weight515.37 g/mol
Exact Mass514.11
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2ccccc2CNC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C23H26BrF3N2O3/c1-22(2,3)16-10-11-19(17(24)13-16)32-12-6-9-20(30)29-18-8-5-4-7-15(18)14-28-21(31)23(25,26)27/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,28,31)(H,29,30)
InChIKeySSIDYTBTQMBLMB-UHFFFAOYSA-N
XLogP5.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.37
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
CID 108932581
4-phenoxy-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 108934115
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108881922
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-bromo-4-tert-butylphenoxy)-N-(2-bromo-4-butylphenyl)butanamide
CID 53267642
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea
CID 108881928

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (CID 108934109) is 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)Nc2ccccc2CNC(=O)C(F)(F)F)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The InChIKey is SSIDYTBTQMBLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N2O3/c1-22(2,3)16-10-11-19(17(24)13-16)32-12-6-9-20(30)29-18-8-5-4-7-15(18)14-28-21(31)23(25,26)27/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide has a molecular weight of 515.37 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 108934109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).