(2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide

C26H27F5N2O5 — CID 67219473

About (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide

(2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide (PubChem CID 67219473) has the molecular formula C26H27F5N2O5 and a molecular weight of 542.50 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide
• PubChem CID: 67219473
• Molecular Formula: C26H27F5N2O5
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.18
• IUPAC Name: (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide
• SMILES: CCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NC[C@@H](O)CO)c3ccccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H27F5N2O5/c1-2-11-38-17-7-8-19(21(12-17)26(29,30)31)24(37)33-10-9-25(27,28)20(18-5-3-4-6-22(18)33)13-23(36)32-14-16(35)15-34/h3-8,12-13,16,34-35H,2,9-11,14-15H2,1H3,(H,32,36)/b20-13-/t16-/m1/s1
• InChIKey: FYBNGXISSSDXFG-FPXKJXHESA-N
• XLogP: 4.03
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide?

The IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide (CID 67219473) is (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide.

What is the SMILES notation for (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide?

The canonical SMILES for (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide is CCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NC[C@@H](O)CO)c3ccccc32)c(C(F)(F)F)c1.

What is the InChIKey of (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide?

The InChIKey is FYBNGXISSSDXFG-FPXKJXHESA-N. The full InChI is InChI=1S/C26H27F5N2O5/c1-2-11-38-17-7-8-19(21(12-17)26(29,30)31)24(37)33-10-9-25(27,28)20(18-5-3-4-6-22(18)33)13-23(36)32-14-16(35)15-34/h3-8,12-13,16,34-35H,2,9-11,14-15H2,1H3,(H,32,36)/b20-13-/t16-/m1/s1.

What are the key properties of (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide?

(2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide has a molecular weight of 542.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4,4-difluoro-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(2R)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 67219473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).