[8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate

C21H14ClF7N4O4 — CID 146425612

About [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate

[8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146425612) has the molecular formula C21H14ClF7N4O4 and a molecular weight of 554.81 g/mol. Its IUPAC name is [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 146425612
• Molecular Formula: C21H14ClF7N4O4
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.06
• IUPAC Name: [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate
• SMILES: O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CNC2OC(=O)C(F)(F)F)N1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C21H14ClF7N4O4/c22-12-5-13(23)15(30-6-12)32-8-14(34)33(7-10-1-3-11(4-2-10)20(24,25)26)19(17(32)35)9-31-16(19)37-18(36)21(27,28)29/h1-6,16,31H,7-9H2
• InChIKey: ILVZIXSZXRTDBJ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate (CID 146425612) is [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate is O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CNC2OC(=O)C(F)(F)F)N1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is ILVZIXSZXRTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF7N4O4/c22-12-5-13(23)15(30-6-12)32-8-14(34)33(7-10-1-3-11(4-2-10)20(24,25)26)19(17(32)35)9-31-16(19)37-18(36)21(27,28)29/h1-6,16,31H,7-9H2.

What are the key properties of [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?

[8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 554.81 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146425612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).