4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide

C13H15BrF2N2O3 — CID 150831157

IUPAC4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide
SMILESCOC(CC(Br)C(=O)Nc1ccc(C(N)=O)cc1)C(F)F
InChIInChI=1S/C13H15BrF2N2O3/c1-21-10(11(15)16)6-9(14)13(20)18-8-4-2-7(3-5-8)12(17)19/h2-5,9-11H,6H2,1H3,(H2,17,19)(H,18,20)
InChIKeyKLZMSGWUFVMJGO-UHFFFAOYSA-N
MW365.17 g/mol
LogP2.16
Rot. Bonds7

About 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide

4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide (PubChem CID 150831157) has the molecular formula C13H15BrF2N2O3 and a molecular weight of 365.17 g/mol. Its IUPAC name is 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide.

Molecular Properties

Compound Name4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide
PubChem CID150831157
Molecular FormulaC13H15BrF2N2O3
Molecular Weight365.17 g/mol
Exact Mass364.02
IUPAC Name4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide
SMILESCOC(CC(Br)C(=O)Nc1ccc(C(N)=O)cc1)C(F)F
InChIInChI=1S/C13H15BrF2N2O3/c1-21-10(11(15)16)6-9(14)13(20)18-8-4-2-7(3-5-8)12(17)19/h2-5,9-11H,6H2,1H3,(H2,17,19)(H,18,20)
InChIKeyKLZMSGWUFVMJGO-UHFFFAOYSA-N
XLogP2.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide 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-[(3-amino-2-methoxypropanoyl)amino]benzamide
CID 106111050
4-[(2-methoxy-2-phenylacetyl)amino]benzamide
CID 2896452
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
4-[[(2S)-2-chloropropanoyl]amino]benzamide
CID 2118148
4-[2-(2,2,2-trifluoroethoxy)propanoylamino]benzamide
CID 42960594
4-[(3-amino-2-methylbutanoyl)amino]benzamide
CID 113416058
4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
CID 22690703
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
N-[4-(carbamoylamino)phenyl]-2-methoxypropanamide
CID 47311851
4-[2-(carbamoylamino)propanoylamino]benzamide
CID 24640882
4-(2-aminopentanoylamino)benzamide;hydrochloride
CID 119262578
methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766289

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide?
The IUPAC name of 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide (CID 150831157) is 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide.
What is the SMILES notation for 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide?
The canonical SMILES for 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide is COC(CC(Br)C(=O)Nc1ccc(C(N)=O)cc1)C(F)F.
What is the InChIKey of 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide?
The InChIKey is KLZMSGWUFVMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O3/c1-21-10(11(15)16)6-9(14)13(20)18-8-4-2-7(3-5-8)12(17)19/h2-5,9-11H,6H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide?
4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide has a molecular weight of 365.17 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5,5-difluoro-4-methoxypentanoyl)amino]benzamide is sourced from PubChem (CID 150831157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).