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

C30H43FN4O2 — CID 42725057

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

N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 42725057) has the molecular formula C30H43FN4O2 and a molecular weight of 510.70 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 42725057
• Molecular Formula: C30H43FN4O2
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.34
• IUPAC Name: N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide
• SMILES: CC1(C)C2CC=C(CN(CCN3CCN(C(=O)NC4CCCCC4)CC3)C(=O)c3ccc(F)cc3)C1C2
• InChI: InChI=1S/C30H43FN4O2/c1-30(2)24-11-8-23(27(30)20-24)21-35(28(36)22-9-12-25(31)13-10-22)19-16-33-14-17-34(18-15-33)29(37)32-26-6-4-3-5-7-26/h8-10,12-13,24,26-27H,3-7,11,14-21H2,1-2H3,(H,32,37)
• InChIKey: UGHZEAYCJDPNLB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	4.92
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 N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide?

The IUPAC name of N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide (CID 42725057) is N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)NC4CCCCC4)CC3)C(=O)c3ccc(F)cc3)C1C2.

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

The InChIKey is UGHZEAYCJDPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4O2/c1-30(2)24-11-8-23(27(30)20-24)21-35(28(36)22-9-12-25(31)13-10-22)19-16-33-14-17-34(18-15-33)29(37)32-26-6-4-3-5-7-26/h8-10,12-13,24,26-27H,3-7,11,14-21H2,1-2H3,(H,32,37).

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

N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42725057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).