3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid

C26H28F3NO5 — CID 129316246

IUPAC3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C(F)(F)F)cc3)ccc1O2
InChIInChI=1S/C26H28F3NO5/c1-24(2,15-23(32)33)14-22(31)30-11-9-25(10-12-30)34-16-19-13-18(5-8-21(19)35-25)17-3-6-20(7-4-17)26(27,28)29/h3-8,13H,9-12,14-16H2,1-2H3,(H,32,33)
InChIKeyBJZDRTPQFIQCIN-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.49
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid (PubChem CID 129316246) has the molecular formula C26H28F3NO5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid
PubChem CID129316246
Molecular FormulaC26H28F3NO5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Name3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C(F)(F)F)cc3)ccc1O2
InChIInChI=1S/C26H28F3NO5/c1-24(2,15-23(32)33)14-22(31)30-11-9-25(10-12-30)34-16-19-13-18(5-8-21(19)35-25)17-3-6-20(7-4-17)26(27,28)29/h3-8,13H,9-12,14-16H2,1-2H3,(H,32,33)
InChIKeyBJZDRTPQFIQCIN-UHFFFAOYSA-N
XLogP5.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid (CID 129316246) is 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C(F)(F)F)cc3)ccc1O2.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid?
The InChIKey is BJZDRTPQFIQCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO5/c1-24(2,15-23(32)33)14-22(31)30-11-9-25(10-12-30)34-16-19-13-18(5-8-21(19)35-25)17-3-6-20(7-4-17)26(27,28)29/h3-8,13H,9-12,14-16H2,1-2H3,(H,32,33).
What are the key properties of 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid has a molecular weight of 491.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]pentanoic acid is sourced from PubChem (CID 129316246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).