N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide

C27H32Cl2F3N3O2S — CID 58696266

About N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide

N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide (PubChem CID 58696266) has the molecular formula C27H32Cl2F3N3O2S and a molecular weight of 590.54 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide
• PubChem CID: 58696266
• Molecular Formula: C27H32Cl2F3N3O2S
• Molecular Weight: 590.54 g/mol
• Exact Mass: 589.15
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide
• SMILES: CN[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(CN(C)C(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H32Cl2F3N3O2S/c1-33-25(20-7-8-22(28)23(29)15-20,18-34(2)24(36)16-27(30,31)32)9-12-35-13-10-26(11-14-35)21-6-4-3-5-19(21)17-38(26)37/h3-8,15,33H,9-14,16-18H2,1-2H3/t25-,38?/m1/s1
• InChIKey: QJATYYXRFLTUMK-PNRFPLAFSA-N
• XLogP: 5.46
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide (CID 58696266) is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide is CN[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(CN(C)C(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide?

The InChIKey is QJATYYXRFLTUMK-PNRFPLAFSA-N. The full InChI is InChI=1S/C27H32Cl2F3N3O2S/c1-33-25(20-7-8-22(28)23(29)15-20,18-34(2)24(36)16-27(30,31)32)9-12-35-13-10-26(11-14-35)21-6-4-3-5-19(21)17-38(26)37/h3-8,15,33H,9-14,16-18H2,1-2H3/t25-,38?/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide?

N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide has a molecular weight of 590.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-3,3,3-trifluoro-N-methylpropanamide is sourced from PubChem (CID 58696266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).