2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide

C22H26BrFN2O2 — CID 133258412

IUPAC2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1F
InChIInChI=1S/C22H26BrFN2O2/c1-4-15(2)25-22(28)16(3)26(14-17-8-7-10-19(23)12-17)21(27)13-18-9-5-6-11-20(18)24/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyQRUJRDAVIRBUDE-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.46
Rot. Bonds8

About 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133258412) has the molecular formula C22H26BrFN2O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID133258412
Molecular FormulaC22H26BrFN2O2
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1F
InChIInChI=1S/C22H26BrFN2O2/c1-4-15(2)25-22(28)16(3)26(14-17-8-7-10-19(23)12-17)21(27)13-18-9-5-6-11-20(18)24/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyQRUJRDAVIRBUDE-UHFFFAOYSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide 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

(2R)-2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100523888
2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226377
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125108933
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 100599716
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677230
2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194744
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132713849
N-butan-2-yl-2-[(2-fluorophenyl)methyl-propanoylamino]propanamide
CID 133226127
2-[(3-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226357
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107537
2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228744
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540923

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide (CID 133258412) is 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1F.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is QRUJRDAVIRBUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2O2/c1-4-15(2)25-22(28)16(3)26(14-17-8-7-10-19(23)12-17)21(27)13-18-9-5-6-11-20(18)24/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 449.36 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133258412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).