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

C26H23F5N4O3 — CID 44520848

IUPAC(2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)n1
InChIInChI=1S/C26H23F5N4O3/c1-16-8-11-35(33-16)17-6-7-19(21(14-17)26(29,30)31)24(38)34-12-9-25(27,28)20(15-23(37)32-10-13-36)18-4-2-3-5-22(18)34/h2-8,11,14-15,36H,9-10,12-13H2,1H3,(H,32,37)/b20-15-
InChIKeyQIWHQQDKCXSHTL-HKWRFOASSA-N
MW534.49 g/mol
LogP4.38
Rot. Bonds5

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

(2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (PubChem CID 44520848) has the molecular formula C26H23F5N4O3 and a molecular weight of 534.49 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
PubChem CID44520848
Molecular FormulaC26H23F5N4O3
Molecular Weight534.49 g/mol
Exact Mass534.17
IUPAC Name(2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)n1
InChIInChI=1S/C26H23F5N4O3/c1-16-8-11-35(33-16)17-6-7-19(21(14-17)26(29,30)31)24(38)34-12-9-25(27,28)20(15-23(37)32-10-13-36)18-4-2-3-5-22(18)34/h2-8,11,14-15,36H,9-10,12-13H2,1H3,(H,32,37)/b20-15-
InChIKeyQIWHQQDKCXSHTL-HKWRFOASSA-N
XLogP4.38
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (CID 44520848) is (2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-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-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)n1.
What is the InChIKey of (2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide?
The InChIKey is QIWHQQDKCXSHTL-HKWRFOASSA-N. The full InChI is InChI=1S/C26H23F5N4O3/c1-16-8-11-35(33-16)17-6-7-19(21(14-17)26(29,30)31)24(38)34-12-9-25(27,28)20(15-23(37)32-10-13-36)18-4-2-3-5-22(18)34/h2-8,11,14-15,36H,9-10,12-13H2,1H3,(H,32,37)/b20-15-.
What are the key properties of (2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide?
(2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide has a molecular weight of 534.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,4-difluoro-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44520848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).