1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine

C32H41FN2O2 — CID 155464099

About 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine

1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine (PubChem CID 155464099) has the molecular formula C32H41FN2O2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine
• PubChem CID: 155464099
• Molecular Formula: C32H41FN2O2
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.32
• IUPAC Name: 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine
• SMILES: COc1cc(CN(C)C)ccc1-c1cccc(-c2cccc(OCCCN3CCC(F)CC3)c2C)c1C
• InChI: InChI=1S/C32H41FN2O2/c1-23-27(9-6-10-28(23)30-14-13-25(22-34(3)4)21-32(30)36-5)29-11-7-12-31(24(29)2)37-20-8-17-35-18-15-26(33)16-19-35/h6-7,9-14,21,26H,8,15-20,22H2,1-5H3
• InChIKey: VHIPHGPUVQJHIS-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine (CID 155464099) is 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine is COc1cc(CN(C)C)ccc1-c1cccc(-c2cccc(OCCCN3CCC(F)CC3)c2C)c1C.

What is the InChIKey of 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine?

The InChIKey is VHIPHGPUVQJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O2/c1-23-27(9-6-10-28(23)30-14-13-25(22-34(3)4)21-32(30)36-5)29-11-7-12-31(24(29)2)37-20-8-17-35-18-15-26(33)16-19-35/h6-7,9-14,21,26H,8,15-20,22H2,1-5H3.

What are the key properties of 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine?

1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine has a molecular weight of 504.69 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155464099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).