N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide

C31H38FN3O3 — CID 42723974

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 42723974) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 42723974
• Molecular Formula: C31H38FN3O3
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide
• SMILES: CC1(C)C2CC=C(CN(CCN3CCN(C(=O)COc4ccccc4)CC3)C(=O)c3ccc(F)cc3)C1C2
• InChI: InChI=1S/C31H38FN3O3/c1-31(2)25-11-8-24(28(31)20-25)21-35(30(37)23-9-12-26(32)13-10-23)19-16-33-14-17-34(18-15-33)29(36)22-38-27-6-4-3-5-7-27/h3-10,12-13,25,28H,11,14-22H2,1-2H3
• InChIKey: QZSMFXDCKRTOMT-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	4.48
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]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide (CID 42723974) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)COc4ccccc4)CC3)C(=O)c3ccc(F)cc3)C1C2.

What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is QZSMFXDCKRTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-31(2)25-11-8-24(28(31)20-25)21-35(30(37)23-9-12-26(32)13-10-23)19-16-33-14-17-34(18-15-33)29(36)22-38-27-6-4-3-5-7-27/h3-10,12-13,25,28H,11,14-22H2,1-2H3.

What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide?

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 519.66 g/mol, XLogP of 4.48, 9 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]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42723974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).