2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C27H33F3N4O5 — CID 5176986

About 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 5176986) has the molecular formula C27H33F3N4O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 5176986
• Molecular Formula: C27H33F3N4O5
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.24
• IUPAC Name: 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(CC(NC(C)=O)C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC
• InChI: InChI=1S/C27H33F3N4O5/c1-18(35)31-22(15-19-9-10-23(38-2)24(16-19)39-3)26(37)34-12-6-11-33(13-14-34)17-25(36)32-21-8-5-4-7-20(21)27(28,29)30/h4-5,7-10,16,22H,6,11-15,17H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: MGAZMSBDSGFVPS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 5176986) is 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(CC(NC(C)=O)C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC.

What is the InChIKey of 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is MGAZMSBDSGFVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O5/c1-18(35)31-22(15-19-9-10-23(38-2)24(16-19)39-3)26(37)34-12-6-11-33(13-14-34)17-25(36)32-21-8-5-4-7-20(21)27(28,29)30/h4-5,7-10,16,22H,6,11-15,17H2,1-3H3,(H,31,35)(H,32,36).

What are the key properties of 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 550.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5176986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).