(4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide

C27H27Cl3F5N3O5 — CID 146569261

About (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide

(4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (PubChem CID 146569261) has the molecular formula C27H27Cl3F5N3O5 and a molecular weight of 674.88 g/mol. Its IUPAC name is (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
• PubChem CID: 146569261
• Molecular Formula: C27H27Cl3F5N3O5
• Molecular Weight: 674.88 g/mol
• Exact Mass: 673.09
• IUPAC Name: (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F
• InChI: InChI=1S/C27H27Cl3F5N3O5/c1-14(2)22(23(40)27(34,35)25(42)36-8-7-26(31,32)33)38-24(41)20(9-15-3-5-16(28)6-4-15)37-21(39)13-43-19-11-17(29)10-18(30)12-19/h3-6,10-12,14,20,22H,7-9,13H2,1-2H3,(H,36,42)(H,37,39)(H,38,41)/t20?,22-/m0/s1
• InChIKey: KUAGBXHUCCMOHG-IAXKEJLGSA-N
• XLogP: 5.17
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.88
LogP ≤ 5	5.17
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 (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?

The IUPAC name of (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (CID 146569261) is (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide.

What is the SMILES notation for (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?

The canonical SMILES for (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is CC(C)[C@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F.

What is the InChIKey of (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?

The InChIKey is KUAGBXHUCCMOHG-IAXKEJLGSA-N. The full InChI is InChI=1S/C27H27Cl3F5N3O5/c1-14(2)22(23(40)27(34,35)25(42)36-8-7-26(31,32)33)38-24(41)20(9-15-3-5-16(28)6-4-15)37-21(39)13-43-19-11-17(29)10-18(30)12-19/h3-6,10-12,14,20,22H,7-9,13H2,1-2H3,(H,36,42)(H,37,39)(H,38,41)/t20?,22-/m0/s1.

What are the key properties of (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?

(4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide has a molecular weight of 674.88 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is sourced from PubChem (CID 146569261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).