4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H24F3N3O5 — CID 66765377

About 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765377) has the molecular formula C30H24F3N3O5 and a molecular weight of 563.53 g/mol. Its IUPAC name is 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 66765377
• Molecular Formula: C30H24F3N3O5
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.17
• IUPAC Name: 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1
• InChI: InChI=1S/C30H24F3N3O5/c31-22-15-24(33)23(32)14-21(22)26-25(34-27(40-26)18-4-2-1-3-5-18)16-35-12-10-30(11-13-35)17-36(29(39)41-30)20-8-6-19(7-9-20)28(37)38/h1-9,14-15H,10-13,16-17H2,(H,37,38)
• InChIKey: VPRRTPJOPXZFAX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765377) is 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1.

What is the InChIKey of 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is VPRRTPJOPXZFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O5/c31-22-15-24(33)23(32)14-21(22)26-25(34-27(40-26)18-4-2-1-3-5-18)16-35-12-10-30(11-13-35)17-36(29(39)41-30)20-8-6-19(7-9-20)28(37)38/h1-9,14-15H,10-13,16-17H2,(H,37,38).

What are the key properties of 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 563.53 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).