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

C32H41FN2O2 — CID 155463728

IUPAC1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)ccc1CN(C)C
InChIInChI=1S/C32H41FN2O2/c1-23-28(25-13-14-26(22-34(3)4)32(21-25)36-5)9-6-10-29(23)30-11-7-12-31(24(30)2)37-20-8-17-35-18-15-27(33)16-19-35/h6-7,9-14,21,27H,8,15-20,22H2,1-5H3
InChIKeyODVJSSQWRUOVJC-UHFFFAOYSA-N
MW504.69 g/mol
LogP6.91
Rot. Bonds10

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

1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine (PubChem CID 155463728) 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]-2-methoxyphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine
PubChem CID155463728
Molecular FormulaC32H41FN2O2
Molecular Weight504.69 g/mol
Exact Mass504.32
IUPAC Name1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)ccc1CN(C)C
InChIInChI=1S/C32H41FN2O2/c1-23-28(25-13-14-26(22-34(3)4)32(21-25)36-5)9-6-10-29(23)30-11-7-12-31(24(30)2)37-20-8-17-35-18-15-27(33)16-19-35/h6-7,9-14,21,27H,8,15-20,22H2,1-5H3
InChIKeyODVJSSQWRUOVJC-UHFFFAOYSA-N
XLogP6.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine (CID 155463728) is 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine is COc1cc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)ccc1CN(C)C.
What is the InChIKey of 1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]-N,N-dimethylmethanamine?
The InChIKey is ODVJSSQWRUOVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O2/c1-23-28(25-13-14-26(22-34(3)4)32(21-25)36-5)9-6-10-29(23)30-11-7-12-31(24(30)2)37-20-8-17-35-18-15-27(33)16-19-35/h6-7,9-14,21,27H,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]-2-methoxyphenyl]-N,N-dimethylmethanamine?
1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2-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]-2-methoxyphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155463728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).