9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C24H24F4N4O5 — CID 155838652

About 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155838652) has the molecular formula C24H24F4N4O5 and a molecular weight of 524.47 g/mol. Its IUPAC name is 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155838652
• Molecular Formula: C24H24F4N4O5
• Molecular Weight: 524.47 g/mol
• Exact Mass: 524.17
• IUPAC Name: 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccncc1)C1=NOC2(CCCN(C(=O)Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23FN4O3.C2HF3O2/c23-18-4-2-16(3-5-18)12-20(28)27-11-1-8-22(15-27)13-19(26-30-22)21(29)25-14-17-6-9-24-10-7-17;3-2(4,5)1(6)7/h2-7,9-10H,1,8,11-15H2,(H,25,29);(H,6,7)
• InChIKey: OGMSRAVHQCKISP-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155838652) is 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccncc1)C1=NOC2(CCCN(C(=O)Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OGMSRAVHQCKISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3.C2HF3O2/c23-18-4-2-16(3-5-18)12-20(28)27-11-1-8-22(15-27)13-19(26-30-22)21(29)25-14-17-6-9-24-10-7-17;3-2(4,5)1(6)7/h2-7,9-10H,1,8,11-15H2,(H,25,29);(H,6,7).

What are the key properties of 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).