2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide

C26H30Cl3F2N3OS — CID 71163943

About 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide

2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide (PubChem CID 71163943) has the molecular formula C26H30Cl3F2N3OS and a molecular weight of 576.97 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide
• PubChem CID: 71163943
• Molecular Formula: C26H30Cl3F2N3OS
• Molecular Weight: 576.97 g/mol
• Exact Mass: 575.11
• IUPAC Name: 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide
• SMILES: CNC(CCN1CCC2(CC1)SCc1ccccc12)(CN(C)C(=O)C(F)(F)Cl)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H30Cl3F2N3OS/c1-32-24(17-33(2)23(35)26(29,30)31,19-7-8-21(27)22(28)15-19)9-12-34-13-10-25(11-14-34)20-6-4-3-5-18(20)16-36-25/h3-8,15,32H,9-14,16-17H2,1-2H3
• InChIKey: GBZWKJJAQJTRNS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.97
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide?

The IUPAC name of 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide (CID 71163943) is 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide.

What is the SMILES notation for 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide?

The canonical SMILES for 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide is CNC(CCN1CCC2(CC1)SCc1ccccc12)(CN(C)C(=O)C(F)(F)Cl)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide?

The InChIKey is GBZWKJJAQJTRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl3F2N3OS/c1-32-24(17-33(2)23(35)26(29,30)31,19-7-8-21(27)22(28)15-19)9-12-34-13-10-25(11-14-34)20-6-4-3-5-18(20)16-36-25/h3-8,15,32H,9-14,16-17H2,1-2H3.

What are the key properties of 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide?

2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide has a molecular weight of 576.97 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(3,4-dichlorophenyl)-2-(methylamino)-4-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-2,2-difluoro-N-methylacetamide is sourced from PubChem (CID 71163943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).