2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid

C29H33F3N2O4 — CID 59138199

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59138199) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 59138199
• Molecular Formula: C29H33F3N2O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F3N2O4/c1-4-5-11-24-33-28(14-6-7-15-28)25(35)34(24)18-19-12-13-22(23(16-19)29(30,31)32)20-9-8-10-21(17-20)38-27(2,3)26(36)37/h8-10,12-13,16-17H,4-7,11,14-15,18H2,1-3H3,(H,36,37)
• InChIKey: WZCXOPXDDBNPLO-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid (CID 59138199) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is WZCXOPXDDBNPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-4-5-11-24-33-28(14-6-7-15-28)25(35)34(24)18-19-12-13-22(23(16-19)29(30,31)32)20-9-8-10-21(17-20)38-27(2,3)26(36)37/h8-10,12-13,16-17H,4-7,11,14-15,18H2,1-3H3,(H,36,37).

What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid?

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 530.59 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).