(2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine

C34H35Cl2FN2OS — CID 57130838

About (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine

(2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine (PubChem CID 57130838) has the molecular formula C34H35Cl2FN2OS and a molecular weight of 609.64 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine
• PubChem CID: 57130838
• Molecular Formula: C34H35Cl2FN2OS
• Molecular Weight: 609.64 g/mol
• Exact Mass: 608.18
• IUPAC Name: (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine
• SMILES: CN(Cc1ccc(F)c2ccccc12)C[C@@H](CCC1S(=O)c2ccccc2C12CCNCC2)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C34H35Cl2FN2OS/c1-39(22-25-11-14-31(37)27-7-3-2-6-26(25)27)21-24(23-10-13-29(35)30(36)20-23)12-15-33-34(16-18-38-19-17-34)28-8-4-5-9-32(28)41(33)40/h2-11,13-14,20,24,33,38H,12,15-19,21-22H2,1H3/t24-,33?,41?/m1/s1
• InChIKey: JUGGZAGBHJJLTR-UOPNAYCRSA-N
• XLogP: 8.09
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine?

The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine (CID 57130838) is (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine.

What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine?

The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine is CN(Cc1ccc(F)c2ccccc12)C[C@@H](CCC1S(=O)c2ccccc2C12CCNCC2)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine?

The InChIKey is JUGGZAGBHJJLTR-UOPNAYCRSA-N. The full InChI is InChI=1S/C34H35Cl2FN2OS/c1-39(22-25-11-14-31(37)27-7-3-2-6-26(25)27)21-24(23-10-13-29(35)30(36)20-23)12-15-33-34(16-18-38-19-17-34)28-8-4-5-9-32(28)41(33)40/h2-11,13-14,20,24,33,38H,12,15-19,21-22H2,1H3/t24-,33?,41?/m1/s1.

What are the key properties of (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine?

(2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine has a molecular weight of 609.64 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine is sourced from PubChem (CID 57130838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).