1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea

C31H36F4N4O2 — CID 42724071

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42724071) has the molecular formula C31H36F4N4O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 42724071
• Molecular Formula: C31H36F4N4O2
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.28
• IUPAC Name: 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4ccccc4F)CC3)C(=O)Nc3ccc(C(F)(F)F)cc3)C1C2
• InChI: InChI=1S/C31H36F4N4O2/c1-30(2)23-8-7-21(26(30)19-23)20-39(29(41)36-24-11-9-22(10-12-24)31(33,34)35)18-15-37-13-16-38(17-14-37)28(40)25-5-3-4-6-27(25)32/h3-7,9-12,23,26H,8,13-20H2,1-2H3,(H,36,41)
• InChIKey: GMMUJKSXYMKVLA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	6.13
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 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42724071) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4ccccc4F)CC3)C(=O)Nc3ccc(C(F)(F)F)cc3)C1C2.

What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is GMMUJKSXYMKVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N4O2/c1-30(2)23-8-7-21(26(30)19-23)20-39(29(41)36-24-11-9-22(10-12-24)31(33,34)35)18-15-37-13-16-38(17-14-37)28(40)25-5-3-4-6-27(25)32/h3-7,9-12,23,26H,8,13-20H2,1-2H3,(H,36,41).

What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 572.65 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42724071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).