6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

C28H26F3N3O4 — CID 54765211

About 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (PubChem CID 54765211) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 54765211
• Molecular Formula: C28H26F3N3O4
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.19
• IUPAC Name: 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
• SMILES: CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c1
• InChI: InChI=1S/C28H26F3N3O4/c1-2-37-19-4-5-20(21-6-7-22(29)26(31)25(21)30)18(13-19)16-34-11-9-28(10-12-34)14-24(33-38-28)23-8-3-17(15-32-23)27(35)36/h3-8,13,15H,2,9-12,14,16H2,1H3,(H,35,36)
• InChIKey: NDFAZZZNTAZAMA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (CID 54765211) is 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c1.

What is the InChIKey of 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The InChIKey is NDFAZZZNTAZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-2-37-19-4-5-20(21-6-7-22(29)26(31)25(21)30)18(13-19)16-34-11-9-28(10-12-34)14-24(33-38-28)23-8-3-17(15-32-23)27(35)36/h3-8,13,15H,2,9-12,14,16H2,1H3,(H,35,36).

What are the key properties of 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid has a molecular weight of 525.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54765211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).