4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide

C26H28F3N3O3 — CID 59674532

IUPAC4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(N)cc32)cc1
InChIInChI=1S/C26H28F3N3O3/c1-3-31(4-2)23(33)18-7-5-17(6-8-18)21-16-25(35-22-10-9-19(30)15-20(21)22)11-13-32(14-12-25)24(34)26(27,28)29/h5-10,15-16H,3-4,11-14,30H2,1-2H3
InChIKeyLYXYHGRKMJXQFT-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.50
Rot. Bonds4

About 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide

4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (PubChem CID 59674532) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
PubChem CID59674532
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(N)cc32)cc1
InChIInChI=1S/C26H28F3N3O3/c1-3-31(4-2)23(33)18-7-5-17(6-8-18)21-16-25(35-22-10-9-19(30)15-20(21)22)11-13-32(14-12-25)24(34)26(27,28)29/h5-10,15-16H,3-4,11-14,30H2,1-2H3
InChIKeyLYXYHGRKMJXQFT-UHFFFAOYSA-N
XLogP4.50
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The IUPAC name of 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (CID 59674532) is 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(N)cc32)cc1.
What is the InChIKey of 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The InChIKey is LYXYHGRKMJXQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-3-31(4-2)23(33)18-7-5-17(6-8-18)21-16-25(35-22-10-9-19(30)15-20(21)22)11-13-32(14-12-25)24(34)26(27,28)29/h5-10,15-16H,3-4,11-14,30H2,1-2H3.
What are the key properties of 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide has a molecular weight of 487.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 59674532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).