4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide

C32H34ClF2N3O5 — CID 122689509

About 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide

4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (PubChem CID 122689509) has the molecular formula C32H34ClF2N3O5 and a molecular weight of 614.09 g/mol. Its IUPAC name is 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• PubChem CID: 122689509
• Molecular Formula: C32H34ClF2N3O5
• Molecular Weight: 614.09 g/mol
• Exact Mass: 613.22
• IUPAC Name: 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)COc1cccc(Cl)c1)C(=O)C(F)(F)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C32H34ClF2N3O5/c1-21(2)28(29(40)32(34,35)31(42)36-17-16-22-10-5-3-6-11-22)38-30(41)26(18-23-12-7-4-8-13-23)37-27(39)20-43-25-15-9-14-24(33)19-25/h3-15,19,21,26,28H,16-18,20H2,1-2H3,(H,36,42)(H,37,39)(H,38,41)
• InChIKey: FZDVLSHKYNHMNL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.09
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The IUPAC name of 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (CID 122689509) is 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

What is the SMILES notation for 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The canonical SMILES for 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)COc1cccc(Cl)c1)C(=O)C(F)(F)C(=O)NCCc1ccccc1.

What is the InChIKey of 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The InChIKey is FZDVLSHKYNHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N3O5/c1-21(2)28(29(40)32(34,35)31(42)36-17-16-22-10-5-3-6-11-22)38-30(41)26(18-23-12-7-4-8-13-23)37-27(39)20-43-25-15-9-14-24(33)19-25/h3-15,19,21,26,28H,16-18,20H2,1-2H3,(H,36,42)(H,37,39)(H,38,41).

What are the key properties of 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide has a molecular weight of 614.09 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 122689509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).