ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate

C34H42F3N5O4 — CID 42725086

About ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 42725086) has the molecular formula C34H42F3N5O4 and a molecular weight of 641.74 g/mol. Its IUPAC name is ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate
• PubChem CID: 42725086
• Molecular Formula: C34H42F3N5O4
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.32
• IUPAC Name: ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C34H42F3N5O4/c1-4-46-30(43)23-6-11-27(12-7-23)38-31(44)41-18-15-40(16-19-41)17-20-42(22-24-5-8-26-21-29(24)33(26,2)3)32(45)39-28-13-9-25(10-14-28)34(35,36)37/h5-7,9-14,26,29H,4,8,15-22H2,1-3H3,(H,38,44)(H,39,45)
• InChIKey: GOPKTUBKXHJWTE-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate (CID 42725086) is ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

The InChIKey is GOPKTUBKXHJWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O4/c1-4-46-30(43)23-6-11-27(12-7-23)38-31(44)41-18-15-40(16-19-41)17-20-42(22-24-5-8-26-21-29(24)33(26,2)3)32(45)39-28-13-9-25(10-14-28)34(35,36)37/h5-7,9-14,26,29H,4,8,15-22H2,1-3H3,(H,38,44)(H,39,45).

What are the key properties of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 641.74 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 42725086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).