2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 155857358

IUPAC2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CC1)CC(NC(=O)COC)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-3-10-21-11-8-19(9-12-21)13-17(20-18(22)14-23-2)15-6-4-5-7-16(15)19;3-2(4,5)1(6)7/h3-7,17H,1,8-14H2,2H3,(H,20,22);(H,6,7)
InChIKeyRYWJIFWAERKNLM-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.05
Rot. Bonds5

About 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid

2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155857358) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155857358
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CC1)CC(NC(=O)COC)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-3-10-21-11-8-19(9-12-21)13-17(20-18(22)14-23-2)15-6-4-5-7-16(15)19;3-2(4,5)1(6)7/h3-7,17H,1,8-14H2,2H3,(H,20,22);(H,6,7)
InChIKeyRYWJIFWAERKNLM-UHFFFAOYSA-N
XLogP3.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 155857358) is 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid is C=CCN1CCC2(CC1)CC(NC(=O)COC)c1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is RYWJIFWAERKNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c1-3-10-21-11-8-19(9-12-21)13-17(20-18(22)14-23-2)15-6-4-5-7-16(15)19;3-2(4,5)1(6)7/h3-7,17H,1,8-14H2,2H3,(H,20,22);(H,6,7).
What are the key properties of 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid?
2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).