8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid

C24H26F4N4O5 — CID 155846938

About 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid

8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155846938) has the molecular formula C24H26F4N4O5 and a molecular weight of 526.49 g/mol. Its IUPAC name is 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155846938
• Molecular Formula: C24H26F4N4O5
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.18
• IUPAC Name: 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccnc1)C1CCC2(CCN(C(=O)NCc3cccc(F)c3)CC2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25FN4O3.C2HF3O2/c23-17-4-1-3-16(13-17)14-25-21(29)27-11-8-22(9-12-27)7-6-19(30-22)20(28)26-18-5-2-10-24-15-18;3-2(4,5)1(6)7/h1-5,10,13,15,19H,6-9,11-12,14H2,(H,25,29)(H,26,28);(H,6,7)
• InChIKey: YKKZPXWSBJHEQI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155846938) is 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccnc1)C1CCC2(CCN(C(=O)NCc3cccc(F)c3)CC2)O1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YKKZPXWSBJHEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3.C2HF3O2/c23-17-4-1-3-16(13-17)14-25-21(29)27-11-8-22(9-12-27)7-6-19(30-22)20(28)26-18-5-2-10-24-15-18;3-2(4,5)1(6)7/h1-5,10,13,15,19H,6-9,11-12,14H2,(H,25,29)(H,26,28);(H,6,7).

What are the key properties of 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid?

8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).