5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

C23H24F3N3O4 — CID 155842401

About 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842401) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155842401
• Molecular Formula: C23H24F3N3O4
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.17
• IUPAC Name: 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)N2CCC3(CC3C(=O)NCc3cccnc3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N3O2.C2HF3O2/c1-15-4-6-17(7-5-15)20(26)24-10-8-21(14-24)11-18(21)19(25)23-13-16-3-2-9-22-12-16;3-2(4,5)1(6)7/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,23,25);(H,6,7)
• InChIKey: LJXKWEGUANSICN-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155842401) is 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CCC3(CC3C(=O)NCc3cccnc3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LJXKWEGUANSICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.C2HF3O2/c1-15-4-6-17(7-5-15)20(26)24-10-8-21(14-24)11-18(21)19(25)23-13-16-3-2-9-22-12-16;3-2(4,5)1(6)7/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,23,25);(H,6,7).

What are the key properties of 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?

5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).