2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

C25H28F3N3O5 — CID 155838857

About 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155838857) has the molecular formula C25H28F3N3O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155838857
• Molecular Formula: C25H28F3N3O5
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CC(=O)N2CC(C(=O)Nc3cccnc3)C3(CCOCC3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27N3O3.C2HF3O2/c1-17-4-6-18(7-5-17)13-21(27)26-15-20(23(16-26)8-11-29-12-9-23)22(28)25-19-3-2-10-24-14-19;3-2(4,5)1(6)7/h2-7,10,14,20H,8-9,11-13,15-16H2,1H3,(H,25,28);(H,6,7)
• InChIKey: DSDREVDGPBLZCX-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155838857) is 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CC(=O)N2CC(C(=O)Nc3cccnc3)C3(CCOCC3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DSDREVDGPBLZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.C2HF3O2/c1-17-4-6-18(7-5-17)13-21(27)26-15-20(23(16-26)8-11-29-12-9-23)22(28)25-19-3-2-10-24-14-19;3-2(4,5)1(6)7/h2-7,10,14,20H,8-9,11-13,15-16H2,1H3,(H,25,28);(H,6,7).

What are the key properties of 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?

2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).