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

C23H24F3N5O5 — CID 155838823

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

9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155838823) has the molecular formula C23H24F3N5O5 and a molecular weight of 507.47 g/mol. Its IUPAC name is 9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155838823
• Molecular Formula: C23H24F3N5O5
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.17
• IUPAC Name: 9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccncc1)C1=NOC2(CCCN(C(=O)Nc3ccccc3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N5O3.C2HF3O2/c27-19(23-14-16-7-10-22-11-8-16)18-13-21(29-25-18)9-4-12-26(15-21)20(28)24-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-8,10-11H,4,9,12-15H2,(H,23,27)(H,24,28);(H,6,7)
• InChIKey: MTXHCPCGAMWWRI-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155838823) is 9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccncc1)C1=NOC2(CCCN(C(=O)Nc3ccccc3)C2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is MTXHCPCGAMWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.C2HF3O2/c27-19(23-14-16-7-10-22-11-8-16)18-13-21(29-25-18)9-4-12-26(15-21)20(28)24-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-8,10-11H,4,9,12-15H2,(H,23,27)(H,24,28);(H,6,7).

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

9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).