4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide

C32H41FN4O2 — CID 42725067

About 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 42725067) has the molecular formula C32H41FN4O2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
• PubChem CID: 42725067
• Molecular Formula: C32H41FN4O2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.32
• IUPAC Name: 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H41FN4O2/c1-22-6-5-7-23(2)29(22)34-31(39)36-17-14-35(15-18-36)16-19-37(30(38)24-9-12-27(33)13-10-24)21-25-8-11-26-20-28(25)32(26,3)4/h5-10,12-13,26,28H,11,14-21H2,1-4H3,(H,34,39)
• InChIKey: DSHTWBFHFQGJJR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide (CID 42725067) is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide is Cc1cccc(C)c1NC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide?

The InChIKey is DSHTWBFHFQGJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O2/c1-22-6-5-7-23(2)29(22)34-31(39)36-17-14-35(15-18-36)16-19-37(30(38)24-9-12-27(33)13-10-24)21-25-8-11-26-20-28(25)32(26,3)4/h5-10,12-13,26,28H,11,14-21H2,1-4H3,(H,34,39).

What are the key properties of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide?

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 532.70 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42725067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).