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

C28H30F3N3O4 — CID 59674705

IUPAC4-[6-acetamido-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(NC(C)=O)cc32)cc1
InChIInChI=1S/C28H30F3N3O4/c1-4-33(5-2)25(36)20-8-6-19(7-9-20)23-17-27(12-14-34(15-13-27)26(37)28(29,30)31)38-24-11-10-21(16-22(23)24)32-18(3)35/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35)
InChIKeyZBXYWLZGCYFCDH-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.87
Rot. Bonds5

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

4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (PubChem CID 59674705) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
PubChem CID59674705
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name4-[6-acetamido-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(NC(C)=O)cc32)cc1
InChIInChI=1S/C28H30F3N3O4/c1-4-33(5-2)25(36)20-8-6-19(7-9-20)23-17-27(12-14-34(15-13-27)26(37)28(29,30)31)38-24-11-10-21(16-22(23)24)32-18(3)35/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35)
InChIKeyZBXYWLZGCYFCDH-UHFFFAOYSA-N
XLogP4.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The IUPAC name of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (CID 59674705) is 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[6-acetamido-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(NC(C)=O)cc32)cc1.
What is the InChIKey of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The InChIKey is ZBXYWLZGCYFCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-4-33(5-2)25(36)20-8-6-19(7-9-20)23-17-27(12-14-34(15-13-27)26(37)28(29,30)31)38-24-11-10-21(16-22(23)24)32-18(3)35/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35).
What are the key properties of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide has a molecular weight of 529.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 59674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).