1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid

C26H27F3N2O4 — CID 68789994

IUPAC1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
SMILESCCCC(C(=O)C(=O)N1CCC2(CC1)CNc1ccc(C(=O)O)cc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H27F3N2O4/c1-2-5-18(17-6-3-4-7-19(17)26(27,28)29)22(32)23(33)31-12-10-25(11-13-31)15-30-21-9-8-16(24(34)35)14-20(21)25/h3-4,6-9,14,18,30H,2,5,10-13,15H2,1H3,(H,34,35)
InChIKeyDKQYFWXNCKPGTF-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.84
Rot. Bonds6

About 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid

1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid (PubChem CID 68789994) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
PubChem CID68789994
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
SMILESCCCC(C(=O)C(=O)N1CCC2(CC1)CNc1ccc(C(=O)O)cc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H27F3N2O4/c1-2-5-18(17-6-3-4-7-19(17)26(27,28)29)22(32)23(33)31-12-10-25(11-13-31)15-30-21-9-8-16(24(34)35)14-20(21)25/h3-4,6-9,14,18,30H,2,5,10-13,15H2,1H3,(H,34,35)
InChIKeyDKQYFWXNCKPGTF-UHFFFAOYSA-N
XLogP4.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid (CID 68789994) is 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid is CCCC(C(=O)C(=O)N1CCC2(CC1)CNc1ccc(C(=O)O)cc12)c1ccccc1C(F)(F)F.
What is the InChIKey of 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is DKQYFWXNCKPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-2-5-18(17-6-3-4-7-19(17)26(27,28)29)22(32)23(33)31-12-10-25(11-13-31)15-30-21-9-8-16(24(34)35)14-20(21)25/h3-4,6-9,14,18,30H,2,5,10-13,15H2,1H3,(H,34,35).
What are the key properties of 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 488.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 68789994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).