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

C22H21F4N3O4 — CID 155844314

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

5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844314) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155844314
• Molecular Formula: C22H21F4N3O4
• Molecular Weight: 467.42 g/mol
• Exact Mass: 467.15
• IUPAC Name: 5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1cccnc1)C1CC12CCN(C(=O)c1ccc(F)cc1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20FN3O2.C2HF3O2/c21-16-5-3-15(4-6-16)19(26)24-9-7-20(13-24)10-17(20)18(25)23-12-14-2-1-8-22-11-14;3-2(4,5)1(6)7/h1-6,8,11,17H,7,9-10,12-13H2,(H,23,25);(H,6,7)
• InChIKey: DVLNGMUFEVGBCM-UHFFFAOYSA-N
• XLogP: 3.02
• 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	467.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155844314) is 5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)C1CC12CCN(C(=O)c1ccc(F)cc1)C2.O=C(O)C(F)(F)F.

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

The InChIKey is DVLNGMUFEVGBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2.C2HF3O2/c21-16-5-3-15(4-6-16)19(26)24-9-7-20(13-24)10-17(20)18(25)23-12-14-2-1-8-22-11-14;3-2(4,5)1(6)7/h1-6,8,11,17H,7,9-10,12-13H2,(H,23,25);(H,6,7).

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

5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).