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

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

(2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (PubChem CID 44520850) has the molecular formula C27H28F5N3O3 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name	(2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
PubChem CID	44520850
Molecular Formula	C27H28F5N3O3
Molecular Weight	537.53 g/mol
Exact Mass	537.21
IUPAC Name	(2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
SMILES	C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1
InChI	InChI=1S/C27H28F5N3O3/c1-17-8-11-34(16-17)18-6-7-20(22(14-18)27(30,31)32)25(38)35-12-9-26(28,29)21(15-24(37)33-10-13-36)19-4-2-3-5-23(19)35/h2-7,14-15,17,36H,8-13,16H2,1H3,(H,33,37)/b21-15-/t17-/m1/s1
InChIKey	WACXYFAARRFXRL-VKZJTJHYSA-N
XLogP	4.73
TPSA	72.88 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (CID 44520850) is (2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide.

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

The canonical SMILES for (2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1.

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

The InChIKey is WACXYFAARRFXRL-VKZJTJHYSA-N. The full InChI is InChI=1S/C27H28F5N3O3/c1-17-8-11-34(16-17)18-6-7-20(22(14-18)27(30,31)32)25(38)35-12-9-26(28,29)21(15-24(37)33-10-13-36)19-4-2-3-5-23(19)35/h2-7,14-15,17,36H,8-13,16H2,1H3,(H,33,37)/b21-15-/t17-/m1/s1.

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

(2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide has a molecular weight of 537.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4,4-difluoro-1-[4-[(3R)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44520850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).