4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H25F4N3O5 — CID 56847773

About 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847773) has the molecular formula C28H25F4N3O5 and a molecular weight of 559.52 g/mol. Its IUPAC name is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56847773
• Molecular Formula: C28H25F4N3O5
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.17
• IUPAC Name: 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(-c5ccc(F)nc5)c(OCC(F)(F)F)c4)CC3)OC2=O)cc1
• InChI: InChI=1S/C28H25F4N3O5/c29-24-8-4-20(14-33-24)22-7-1-18(13-23(22)39-17-28(30,31)32)15-34-11-9-27(10-12-34)16-35(26(38)40-27)21-5-2-19(3-6-21)25(36)37/h1-8,13-14H,9-12,15-17H2,(H,36,37)
• InChIKey: KDCPKBIYZBSTFH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847773) is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(-c5ccc(F)nc5)c(OCC(F)(F)F)c4)CC3)OC2=O)cc1.

What is the InChIKey of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is KDCPKBIYZBSTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O5/c29-24-8-4-20(14-33-24)22-7-1-18(13-23(22)39-17-28(30,31)32)15-34-11-9-27(10-12-34)16-35(26(38)40-27)21-5-2-19(3-6-21)25(36)37/h1-8,13-14H,9-12,15-17H2,(H,36,37).

What are the key properties of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 559.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).