2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

C25H22F7N3O4 — CID 11444381

IUPAC2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCC(N)=O)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H22F7N3O4/c1-13(26)12-39-15-3-4-16(19(9-15)25(30,31)32)23(38)35-7-6-24(28,29)18(10-22(37)34-11-21(33)36)17-8-14(27)2-5-20(17)35/h2-5,8-10,13H,6-7,11-12H2,1H3,(H2,33,36)(H,34,37)/b18-10-/t13-/m1/s1
InChIKeyAGLYQHFXGAHYRJ-CCOVPTLTSA-N
MW561.45 g/mol
LogP4.25
Rot. Bonds7

About 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (PubChem CID 11444381) has the molecular formula C25H22F7N3O4 and a molecular weight of 561.45 g/mol. Its IUPAC name is 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

Molecular Properties

Compound Name2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
PubChem CID11444381
Molecular FormulaC25H22F7N3O4
Molecular Weight561.45 g/mol
Exact Mass561.15
IUPAC Name2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCC(N)=O)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H22F7N3O4/c1-13(26)12-39-15-3-4-16(19(9-15)25(30,31)32)23(38)35-7-6-24(28,29)18(10-22(37)34-11-21(33)36)17-8-14(27)2-5-20(17)35/h2-5,8-10,13H,6-7,11-12H2,1H3,(H2,33,36)(H,34,37)/b18-10-/t13-/m1/s1
InChIKeyAGLYQHFXGAHYRJ-CCOVPTLTSA-N
XLogP4.25
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
The IUPAC name of 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (CID 11444381) is 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.
What is the SMILES notation for 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
The canonical SMILES for 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is C[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCC(N)=O)c3cc(F)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
The InChIKey is AGLYQHFXGAHYRJ-CCOVPTLTSA-N. The full InChI is InChI=1S/C25H22F7N3O4/c1-13(26)12-39-15-3-4-16(19(9-15)25(30,31)32)23(38)35-7-6-24(28,29)18(10-22(37)34-11-21(33)36)17-8-14(27)2-5-20(17)35/h2-5,8-10,13H,6-7,11-12H2,1H3,(H2,33,36)(H,34,37)/b18-10-/t13-/m1/s1.
What are the key properties of 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?
2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide has a molecular weight of 561.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is sourced from PubChem (CID 11444381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).