8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate

C32H35F4N3O6 — CID 158216931

About 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate

8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate (PubChem CID 158216931) has the molecular formula C32H35F4N3O6 and a molecular weight of 633.64 g/mol. Its IUPAC name is 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate
• PubChem CID: 158216931
• Molecular Formula: C32H35F4N3O6
• Molecular Weight: 633.64 g/mol
• Exact Mass: 633.25
• IUPAC Name: 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C[NH+]2CCC3(CC2)CC(=O)N(c2cncc(O)c2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H34FN3O4.C2HF3O2/c1-3-37-26-13-21(14-27(38-4-2)29(26)22-5-7-23(31)8-6-22)19-33-11-9-30(10-12-33)16-28(36)34(20-30)24-15-25(35)18-32-17-24;3-2(4,5)1(6)7/h5-8,13-15,17-18,35H,3-4,9-12,16,19-20H2,1-2H3;(H,6,7)
• InChIKey: YTTYRKJCDIQPAP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate?

The IUPAC name of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate (CID 158216931) is 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate.

What is the SMILES notation for 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate?

The canonical SMILES for 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate is CCOc1cc(C[NH+]2CCC3(CC2)CC(=O)N(c2cncc(O)c2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate?

The InChIKey is YTTYRKJCDIQPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O4.C2HF3O2/c1-3-37-26-13-21(14-27(38-4-2)29(26)22-5-7-23(31)8-6-22)19-33-11-9-30(10-12-33)16-28(36)34(20-30)24-15-25(35)18-32-17-24;3-2(4,5)1(6)7/h5-8,13-15,17-18,35H,3-4,9-12,16,19-20H2,1-2H3;(H,6,7).

What are the key properties of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate?

8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate has a molecular weight of 633.64 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-(5-hydroxy-3-pyridinyl)-2-aza-8-azoniaspiro[4.5]decan-3-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 158216931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).