N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide

C25H22BrClN2O3 — CID 162666905

About N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide

N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 162666905) has the molecular formula C25H22BrClN2O3 and a molecular weight of 513.82 g/mol. Its IUPAC name is N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide
• PubChem CID: 162666905
• Molecular Formula: C25H22BrClN2O3
• Molecular Weight: 513.82 g/mol
• Exact Mass: 512.05
• IUPAC Name: N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide
• SMILES: O=C(N[C@H](CO)Cc1ccccc1)/C(NC(=O)c1ccccc1Cl)=C(/Br)c1ccccc1
• InChI: InChI=1S/C25H22BrClN2O3/c26-22(18-11-5-2-6-12-18)23(29-24(31)20-13-7-8-14-21(20)27)25(32)28-19(16-30)15-17-9-3-1-4-10-17/h1-14,19,30H,15-16H2,(H,28,32)(H,29,31)/b23-22-/t19-/m0/s1
• InChIKey: NCMRHFZUYHJAPF-ZABCRHKISA-N
• XLogP: 4.55
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.82
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide?

The IUPAC name of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide (CID 162666905) is N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide?

The canonical SMILES for N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide is O=C(N[C@H](CO)Cc1ccccc1)/C(NC(=O)c1ccccc1Cl)=C(/Br)c1ccccc1.

What is the InChIKey of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide?

The InChIKey is NCMRHFZUYHJAPF-ZABCRHKISA-N. The full InChI is InChI=1S/C25H22BrClN2O3/c26-22(18-11-5-2-6-12-18)23(29-24(31)20-13-7-8-14-21(20)27)25(32)28-19(16-30)15-17-9-3-1-4-10-17/h1-14,19,30H,15-16H2,(H,28,32)(H,29,31)/b23-22-/t19-/m0/s1.

What are the key properties of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide?

N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 513.82 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 162666905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).