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

C26H24F7N3O4 — CID 91148960

IUPAC3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NCCC(N)=O)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F7N3O4/c1-14(27)13-40-16-3-4-17(20(11-16)26(31,32)33)24(39)36-9-7-25(29,30)19(12-23(38)35-8-6-22(34)37)18-10-15(28)2-5-21(18)36/h2-5,10-12,14H,6-9,13H2,1H3,(H2,34,37)(H,35,38)/t14-/m1/s1
InChIKeyJIYIAXGCGNHSKR-CQSZACIVSA-N
MW575.48 g/mol
LogP4.64
Rot. Bonds8

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

3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide (PubChem CID 91148960) has the molecular formula C26H24F7N3O4 and a molecular weight of 575.48 g/mol. Its IUPAC name is 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide
PubChem CID91148960
Molecular FormulaC26H24F7N3O4
Molecular Weight575.48 g/mol
Exact Mass575.17
IUPAC Name3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NCCC(N)=O)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F7N3O4/c1-14(27)13-40-16-3-4-17(20(11-16)26(31,32)33)24(39)36-9-7-25(29,30)19(12-23(38)35-8-6-22(34)37)18-10-15(28)2-5-21(18)36/h2-5,10-12,14H,6-9,13H2,1H3,(H2,34,37)(H,35,38)/t14-/m1/s1
InChIKeyJIYIAXGCGNHSKR-CQSZACIVSA-N
XLogP4.64
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide 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 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide?
The IUPAC name of 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide (CID 91148960) is 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide.
What is the SMILES notation for 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide?
The canonical SMILES for 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide is C[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NCCC(N)=O)c3cc(F)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide?
The InChIKey is JIYIAXGCGNHSKR-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24F7N3O4/c1-14(27)13-40-16-3-4-17(20(11-16)26(31,32)33)24(39)36-9-7-25(29,30)19(12-23(38)35-8-6-22(34)37)18-10-15(28)2-5-21(18)36/h2-5,10-12,14H,6-9,13H2,1H3,(H2,34,37)(H,35,38)/t14-/m1/s1.
What are the key properties of 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide?
3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide has a molecular weight of 575.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]propanamide is sourced from PubChem (CID 91148960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).