3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide

C25H33F5N4O2 — CID 142930491

About 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide

3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide (PubChem CID 142930491) has the molecular formula C25H33F5N4O2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide
• PubChem CID: 142930491
• Molecular Formula: C25H33F5N4O2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.25
• IUPAC Name: 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide
• SMILES: CC1=C(/N=C(\CC(=O)NC(C)(C)C)C(F)(F)F)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CCC1
• InChI: InChI=1S/C25H33F5N4O2/c1-15-6-5-9-34(23(36)12-18(31)11-16-10-17(26)7-8-19(16)27)14-20(15)32-21(25(28,29)30)13-22(35)33-24(2,3)4/h7-8,10,18H,5-6,9,11-14,31H2,1-4H3,(H,33,35)/b32-21+/t18-/m1/s1
• InChIKey: SSYFIUKXYXUXFN-JKEOFBESSA-N
• XLogP: 4.43
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide?

The IUPAC name of 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide (CID 142930491) is 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide.

What is the SMILES notation for 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide?

The canonical SMILES for 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide is CC1=C(/N=C(\CC(=O)NC(C)(C)C)C(F)(F)F)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CCC1.

What is the InChIKey of 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide?

The InChIKey is SSYFIUKXYXUXFN-JKEOFBESSA-N. The full InChI is InChI=1S/C25H33F5N4O2/c1-15-6-5-9-34(23(36)12-18(31)11-16-10-17(26)7-8-19(16)27)14-20(15)32-21(25(28,29)30)13-22(35)33-24(2,3)4/h7-8,10,18H,5-6,9,11-14,31H2,1-4H3,(H,33,35)/b32-21+/t18-/m1/s1.

What are the key properties of 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide?

3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide has a molecular weight of 516.56 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide is sourced from PubChem (CID 142930491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).