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

C23H23ClF3N5O5 — CID 155842403

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

9-N-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842403) has the molecular formula C23H23ClF3N5O5 and a molecular weight of 541.91 g/mol. Its IUPAC name is 9-N-(4-chlorophenyl)-3-N-(pyridin-3-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-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155842403
• Molecular Formula: C23H23ClF3N5O5
• Molecular Weight: 541.91 g/mol
• Exact Mass: 541.13
• IUPAC Name: 9-N-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1cccnc1)C1=NOC2(CCCN(C(=O)Nc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22ClN5O3.C2HF3O2/c22-16-4-6-17(7-5-16)25-20(29)27-10-2-8-21(14-27)11-18(26-30-21)19(28)24-13-15-3-1-9-23-12-15;3-2(4,5)1(6)7/h1,3-7,9,12H,2,8,10-11,13-14H2,(H,24,28)(H,25,29);(H,6,7)
• InChIKey: ZNMHEVPEPZQHBG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-N-(4-chlorophenyl)-3-N-(pyridin-3-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-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155842403) is 9-N-(4-chlorophenyl)-3-N-(pyridin-3-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-(4-chlorophenyl)-3-N-(pyridin-3-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-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)C1=NOC2(CCCN(C(=O)Nc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is ZNMHEVPEPZQHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3.C2HF3O2/c22-16-4-6-17(7-5-16)25-20(29)27-10-2-8-21(14-27)11-18(26-30-21)19(28)24-13-15-3-1-9-23-12-15;3-2(4,5)1(6)7/h1,3-7,9,12H,2,8,10-11,13-14H2,(H,24,28)(H,25,29);(H,6,7).

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

9-N-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.91 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).