N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide

C25H23ClF6N2O3 — CID 86616088

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide (PubChem CID 86616088) has the molecular formula C25H23ClF6N2O3 and a molecular weight of 548.91 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
• PubChem CID: 86616088
• Molecular Formula: C25H23ClF6N2O3
• Molecular Weight: 548.91 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
• SMILES: CC(=O)CC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(Cl)cc21
• InChI: InChI=1S/C25H23ClF6N2O3/c1-14(35)8-23(37)33-7-3-4-21(20-6-5-19(26)12-22(20)33)34(15(2)36)13-16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h5-6,9-12,21H,3-4,7-8,13H2,1-2H3
• InChIKey: GGIAGKGRDFRSLL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.91
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide (CID 86616088) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide is CC(=O)CC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(Cl)cc21.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?

The InChIKey is GGIAGKGRDFRSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N2O3/c1-14(35)8-23(37)33-7-3-4-21(20-6-5-19(26)12-22(20)33)34(15(2)36)13-16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h5-6,9-12,21H,3-4,7-8,13H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide has a molecular weight of 548.91 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide is sourced from PubChem (CID 86616088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).