N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide

C27H38F3N3O3S — CID 42724052

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide (PubChem CID 42724052) has the molecular formula C27H38F3N3O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide
• PubChem CID: 42724052
• Molecular Formula: C27H38F3N3O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.26
• IUPAC Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide
• SMILES: CC(C)C(=O)N(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C27H38F3N3O3S/c1-19(2)25(34)32(18-20-8-9-21-17-24(20)26(21,3)4)13-10-31-11-14-33(15-12-31)37(35,36)23-7-5-6-22(16-23)27(28,29)30/h5-8,16,19,21,24H,9-15,17-18H2,1-4H3
• InChIKey: PASJHTVIEGQUOK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide?

The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide (CID 42724052) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide.

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

The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide is CC(C)C(=O)N(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)CC1=CCC2CC1C2(C)C.

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

The InChIKey is PASJHTVIEGQUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O3S/c1-19(2)25(34)32(18-20-8-9-21-17-24(20)26(21,3)4)13-10-31-11-14-33(15-12-31)37(35,36)23-7-5-6-22(16-23)27(28,29)30/h5-8,16,19,21,24H,9-15,17-18H2,1-4H3.

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

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide has a molecular weight of 541.68 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 42724052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).