2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide

C26H32Cl2F3N3O3 — CID 121447783

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide (PubChem CID 121447783) has the molecular formula C26H32Cl2F3N3O3 and a molecular weight of 562.46 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
• PubChem CID: 121447783
• Molecular Formula: C26H32Cl2F3N3O3
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
• SMILES: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](NCCOCCOC(F)(F)F)C1)c1ccccc1
• InChI: InChI=1S/C26H32Cl2F3N3O3/c1-33(25(35)16-19-7-8-22(27)23(28)15-19)24(20-5-3-2-4-6-20)18-34-11-9-21(17-34)32-10-12-36-13-14-37-26(29,30)31/h2-8,15,21,24,32H,9-14,16-18H2,1H3/t21-,24+/m0/s1
• InChIKey: CGAOAVGSHJFLTQ-XUZZJYLKSA-N
• XLogP: 4.95
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide (CID 121447783) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](NCCOCCOC(F)(F)F)C1)c1ccccc1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide?

The InChIKey is CGAOAVGSHJFLTQ-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H32Cl2F3N3O3/c1-33(25(35)16-19-7-8-22(27)23(28)15-19)24(20-5-3-2-4-6-20)18-34-11-9-21(17-34)32-10-12-36-13-14-37-26(29,30)31/h2-8,15,21,24,32H,9-14,16-18H2,1H3/t21-,24+/m0/s1.

What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide?

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 562.46 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 121447783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).