5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

C23H23F4N3O4 — CID 155843663

About 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155843663) has the molecular formula C23H23F4N3O4 and a molecular weight of 481.45 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155843663
• Molecular Formula: C23H23F4N3O4
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.16
• IUPAC Name: 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(Cc1ccccn1)C(=O)C1CC12CCN(C(=O)c1ccc(F)cc1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22FN3O2.C2HF3O2/c1-24(13-17-4-2-3-10-23-17)20(27)18-12-21(18)9-11-25(14-21)19(26)15-5-7-16(22)8-6-15;3-2(4,5)1(6)7/h2-8,10,18H,9,11-14H2,1H3;(H,6,7)
• InChIKey: HQOMGPUBECEQFB-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155843663) is 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is CN(Cc1ccccn1)C(=O)C1CC12CCN(C(=O)c1ccc(F)cc1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HQOMGPUBECEQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2.C2HF3O2/c1-24(13-17-4-2-3-10-23-17)20(27)18-12-21(18)9-11-25(14-21)19(26)15-5-7-16(22)8-6-15;3-2(4,5)1(6)7/h2-8,10,18H,9,11-14H2,1H3;(H,6,7).

What are the key properties of 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).