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

C32H40F3N5O2 — CID 42725085

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

N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 42725085) has the molecular formula C32H40F3N5O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 42725085
• Molecular Formula: C32H40F3N5O2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31
• IUPAC Name: N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide
• SMILES: CC1(C)C2CC=C(CN(CCN3CCN(C(=O)NCc4ccccc4)CC3)C(=O)Nc3ccc(C(F)(F)F)cc3)C1C2
• InChI: InChI=1S/C32H40F3N5O2/c1-31(2)26-9-8-24(28(31)20-26)22-40(30(42)37-27-12-10-25(11-13-27)32(33,34)35)19-16-38-14-17-39(18-15-38)29(41)36-21-23-6-4-3-5-7-23/h3-8,10-13,26,28H,9,14-22H2,1-2H3,(H,36,41)(H,37,42)
• InChIKey: MLWBZAYNZDNEFY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide?

The IUPAC name of N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide (CID 42725085) is N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)NCc4ccccc4)CC3)C(=O)Nc3ccc(C(F)(F)F)cc3)C1C2.

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

The InChIKey is MLWBZAYNZDNEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O2/c1-31(2)26-9-8-24(28(31)20-26)22-40(30(42)37-27-12-10-25(11-13-27)32(33,34)35)19-16-38-14-17-39(18-15-38)29(41)36-21-23-6-4-3-5-7-23/h3-8,10-13,26,28H,9,14-22H2,1-2H3,(H,36,41)(H,37,42).

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

N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42725085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).