(2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide

C22H19F5N2O2 — CID 58806087

IUPAC(2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
SMILESCc1ccc2c(c1)/C(=C/C(N)=O)C(F)(F)CCN2C(=O)c1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C22H19F5N2O2/c1-12-4-6-18-15(9-12)16(11-19(28)30)21(23,24)7-8-29(18)20(31)14-5-3-13(2)10-17(14)22(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H2,28,30)/b16-11-
InChIKeyOLWZNOVCWOJCJB-WJDWOHSUSA-N
MW438.40 g/mol
LogP4.88
Rot. Bonds2

About (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide

(2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 58806087) has the molecular formula C22H19F5N2O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
PubChem CID58806087
Molecular FormulaC22H19F5N2O2
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name(2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
SMILESCc1ccc2c(c1)/C(=C/C(N)=O)C(F)(F)CCN2C(=O)c1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C22H19F5N2O2/c1-12-4-6-18-15(9-12)16(11-19(28)30)21(23,24)7-8-29(18)20(31)14-5-3-13(2)10-17(14)22(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H2,28,30)/b16-11-
InChIKeyOLWZNOVCWOJCJB-WJDWOHSUSA-N
XLogP4.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The IUPAC name of (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (CID 58806087) is (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The canonical SMILES for (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is Cc1ccc2c(c1)/C(=C/C(N)=O)C(F)(F)CCN2C(=O)c1ccc(C)cc1C(F)(F)F.
What is the InChIKey of (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The InChIKey is OLWZNOVCWOJCJB-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H19F5N2O2/c1-12-4-6-18-15(9-12)16(11-19(28)30)21(23,24)7-8-29(18)20(31)14-5-3-13(2)10-17(14)22(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H2,28,30)/b16-11-.
What are the key properties of (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
(2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide has a molecular weight of 438.40 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,4-difluoro-7-methyl-1-[4-methyl-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is sourced from PubChem (CID 58806087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).