4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide

C26H29Cl2F2N3O5 — CID 122689601

About 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide

4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide (PubChem CID 122689601) has the molecular formula C26H29Cl2F2N3O5 and a molecular weight of 572.44 g/mol. Its IUPAC name is 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide.

Molecular Properties

• Compound Name: 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
• PubChem CID: 122689601
• Molecular Formula: C26H29Cl2F2N3O5
• Molecular Weight: 572.44 g/mol
• Exact Mass: 571.15
• IUPAC Name: 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
• SMILES: CCNC(=O)C(F)(F)C(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(C)C
• InChI: InChI=1S/C26H29Cl2F2N3O5/c1-4-31-25(37)26(29,30)23(35)22(15(2)3)33-24(36)20(10-16-8-6-5-7-9-16)32-21(34)14-38-19-12-17(27)11-18(28)13-19/h5-9,11-13,15,20,22H,4,10,14H2,1-3H3,(H,31,37)(H,32,34)(H,33,36)
• InChIKey: LWJWGQDXBHOOHZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	3.58
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-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide?

The IUPAC name of 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide (CID 122689601) is 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide.

What is the SMILES notation for 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide?

The canonical SMILES for 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide is CCNC(=O)C(F)(F)C(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(C)C.

What is the InChIKey of 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide?

The InChIKey is LWJWGQDXBHOOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F2N3O5/c1-4-31-25(37)26(29,30)23(35)22(15(2)3)33-24(36)20(10-16-8-6-5-7-9-16)32-21(34)14-38-19-12-17(27)11-18(28)13-19/h5-9,11-13,15,20,22H,4,10,14H2,1-3H3,(H,31,37)(H,32,34)(H,33,36).

What are the key properties of 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide?

4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide has a molecular weight of 572.44 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide is sourced from PubChem (CID 122689601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).