2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide

C22H22F2N2O3 — CID 88583224

IUPAC2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide
SMILESO=CCCN1CCC2(CC1)COc1cc(NC(=O)c3c(F)cccc3F)ccc12
InChIInChI=1S/C22H22F2N2O3/c23-17-3-1-4-18(24)20(17)21(28)25-15-5-6-16-19(13-15)29-14-22(16)7-10-26(11-8-22)9-2-12-27/h1,3-6,12-13H,2,7-11,14H2,(H,25,28)
InChIKeyJMYYXUCOBLOOBZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.53
Rot. Bonds5

About 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide

2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide (PubChem CID 88583224) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide
PubChem CID88583224
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide
SMILESO=CCCN1CCC2(CC1)COc1cc(NC(=O)c3c(F)cccc3F)ccc12
InChIInChI=1S/C22H22F2N2O3/c23-17-3-1-4-18(24)20(17)21(28)25-15-5-6-16-19(13-15)29-14-22(16)7-10-26(11-8-22)9-2-12-27/h1,3-6,12-13H,2,7-11,14H2,(H,25,28)
InChIKeyJMYYXUCOBLOOBZ-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide 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 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide (CID 88583224) is 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide is O=CCCN1CCC2(CC1)COc1cc(NC(=O)c3c(F)cccc3F)ccc12.
What is the InChIKey of 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide?
The InChIKey is JMYYXUCOBLOOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c23-17-3-1-4-18(24)20(17)21(28)25-15-5-6-16-19(13-15)29-14-22(16)7-10-26(11-8-22)9-2-12-27/h1,3-6,12-13H,2,7-11,14H2,(H,25,28).
What are the key properties of 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide?
2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide has a molecular weight of 400.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1'-(3-oxopropyl)spiro[2H-1-benzofuran-3,4'-piperidine]-6-yl]benzamide is sourced from PubChem (CID 88583224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).