4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide

C25H21Cl2F7N4O6 — CID 166644668

About 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide

4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 166644668) has the molecular formula C25H21Cl2F7N4O6 and a molecular weight of 677.36 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 166644668
• Molecular Formula: C25H21Cl2F7N4O6
• Molecular Weight: 677.36 g/mol
• Exact Mass: 676.07
• IUPAC Name: 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: COc1ccc([C@H](NC(=O)CNC(=O)C(F)(F)c2cc(Cl)ccc2Cl)C(=O)NCC(=O)C(F)(F)C(=O)NCC(F)(F)F)cc1
• InChI: InChI=1S/C25H21Cl2F7N4O6/c1-44-14-5-2-12(3-6-14)19(20(41)35-9-17(39)25(33,34)22(43)37-11-23(28,29)30)38-18(40)10-36-21(42)24(31,32)15-8-13(26)4-7-16(15)27/h2-8,19H,9-11H2,1H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/t19-/m0/s1
• InChIKey: DDFQQCCHKTVRSI-IBGZPJMESA-N
• XLogP: 3.07
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.36
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 166644668) is 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide is COc1ccc([C@H](NC(=O)CNC(=O)C(F)(F)c2cc(Cl)ccc2Cl)C(=O)NCC(=O)C(F)(F)C(=O)NCC(F)(F)F)cc1.

What is the InChIKey of 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is DDFQQCCHKTVRSI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21Cl2F7N4O6/c1-44-14-5-2-12(3-6-14)19(20(41)35-9-17(39)25(33,34)22(43)37-11-23(28,29)30)38-18(40)10-36-21(42)24(31,32)15-8-13(26)4-7-16(15)27/h2-8,19H,9-11H2,1H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/t19-/m0/s1.

What are the key properties of 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 677.36 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 166644668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).