(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C22H30F3N3O3 — CID 171321341

About (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171321341) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171321341
• Molecular Formula: C22H30F3N3O3
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.22
• IUPAC Name: (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: C=C1C2(C(=O)N3CCC(Cn4ccnc4)CC3)CCC(C2)C1(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N3O.C2HF3O2/c1-15-19(2,3)17-4-7-20(15,12-17)18(24)23-9-5-16(6-10-23)13-22-11-8-21-14-22;3-2(4,5)1(6)7/h8,11,14,16-17H,1,4-7,9-10,12-13H2,2-3H3;(H,6,7)
• InChIKey: ORTPTKNCDFKOAH-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
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 (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 171321341) is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is C=C1C2(C(=O)N3CCC(Cn4ccnc4)CC3)CCC(C2)C1(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is ORTPTKNCDFKOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.C2HF3O2/c1-15-19(2,3)17-4-7-20(15,12-17)18(24)23-9-5-16(6-10-23)13-22-11-8-21-14-22;3-2(4,5)1(6)7/h8,11,14,16-17H,1,4-7,9-10,12-13H2,2-3H3;(H,6,7).

What are the key properties of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 441.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171321341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).