4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C27H26F3N3O4 — CID 54764692

About 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 54764692) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 54764692
• Molecular Formula: C27H26F3N3O4
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: Cc1noc(C)c1-c1ccc(C(F)(F)F)cc1CN1CCC2(CC1)CC(c1ccc(C(=O)O)cc1)=NO2
• InChI: InChI=1S/C27H26F3N3O4/c1-16-24(17(2)36-31-16)22-8-7-21(27(28,29)30)13-20(22)15-33-11-9-26(10-12-33)14-23(32-37-26)18-3-5-19(6-4-18)25(34)35/h3-8,13H,9-12,14-15H2,1-2H3,(H,34,35)
• InChIKey: BDBSAFAGKQMMSH-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 88.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 54764692) is 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

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

The canonical SMILES for 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is Cc1noc(C)c1-c1ccc(C(F)(F)F)cc1CN1CCC2(CC1)CC(c1ccc(C(=O)O)cc1)=NO2.

What is the InChIKey of 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is BDBSAFAGKQMMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-16-24(17(2)36-31-16)22-8-7-21(27(28,29)30)13-20(22)15-33-11-9-26(10-12-33)14-23(32-37-26)18-3-5-19(6-4-18)25(34)35/h3-8,13H,9-12,14-15H2,1-2H3,(H,34,35).

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

4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 513.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 54764692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).