2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide

C25H22F8N2O4 — CID 90693262

About 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide

2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (PubChem CID 90693262) has the molecular formula C25H22F8N2O4 and a molecular weight of 566.45 g/mol. Its IUPAC name is 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 90693262
• Molecular Formula: C25H22F8N2O4
• Molecular Weight: 566.45 g/mol
• Exact Mass: 566.15
• IUPAC Name: 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
• SMILES: CC(F)(F)COc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NCCO)c3cc(F)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H22F8N2O4/c1-23(27,28)13-39-15-3-4-16(19(11-15)25(31,32)33)22(38)35-8-6-24(29,30)18(12-21(37)34-7-9-36)17-10-14(26)2-5-20(17)35/h2-5,10-12,36H,6-9,13H2,1H3,(H,34,37)
• InChIKey: JMCFRZPWDILQBV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (CID 90693262) is 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is CC(F)(F)COc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NCCO)c3cc(F)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide?

The InChIKey is JMCFRZPWDILQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F8N2O4/c1-23(27,28)13-39-15-3-4-16(19(11-15)25(31,32)33)22(38)35-8-6-24(29,30)18(12-21(37)34-7-9-36)17-10-14(26)2-5-20(17)35/h2-5,10-12,36H,6-9,13H2,1H3,(H,34,37).

What are the key properties of 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide?

2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide has a molecular weight of 566.45 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2,2-difluoropropoxy)-2-(trifluoromethyl)benzoyl]-4,4,7-trifluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 90693262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).