2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C27H19F5N2O4 — CID 67658919

About 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 67658919) has the molecular formula C27H19F5N2O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• PubChem CID: 67658919
• Molecular Formula: C27H19F5N2O4
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• SMILES: O=C(O)C=C1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)CCC1(F)F
• InChI: InChI=1S/C27H19F5N2O4/c28-26(29)13-14-34(22-8-4-2-5-18(22)21(26)15-23(35)36)25(38)16-9-11-17(12-10-16)33-24(37)19-6-1-3-7-20(19)27(30,31)32/h1-12,15H,13-14H2,(H,33,37)(H,35,36)
• InChIKey: JMAYPJPJWQURMF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The IUPAC name of 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 67658919) is 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

What is the SMILES notation for 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The canonical SMILES for 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is O=C(O)C=C1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)CCC1(F)F.

What is the InChIKey of 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The InChIKey is JMAYPJPJWQURMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N2O4/c28-26(29)13-14-34(22-8-4-2-5-18(22)21(26)15-23(35)36)25(38)16-9-11-17(12-10-16)33-24(37)19-6-1-3-7-20(19)27(30,31)32/h1-12,15H,13-14H2,(H,33,37)(H,35,36).

What are the key properties of 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 530.45 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 67658919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).