2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine

C29H35F3N2O5 — CID 118554640

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine (PubChem CID 118554640) has the molecular formula C29H35F3N2O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine
• PubChem CID: 118554640
• Molecular Formula: C29H35F3N2O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine
• SMILES: COCCOCCOCCOCCNCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2OC)ccn1
• InChI: InChI=1S/C29H35F3N2O5/c1-35-12-13-38-16-17-39-15-14-37-11-10-33-21-26-19-24(8-9-34-26)27-20-23(6-7-28(27)36-2)22-4-3-5-25(18-22)29(30,31)32/h3-9,18-20,33H,10-17,21H2,1-2H3
• InChIKey: JFGYGYVCLRWDKS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 71.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine?

The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine (CID 118554640) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine.

What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine?

The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine is COCCOCCOCCOCCNCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2OC)ccn1.

What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine?

The InChIKey is JFGYGYVCLRWDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O5/c1-35-12-13-38-16-17-39-15-14-37-11-10-33-21-26-19-24(8-9-34-26)27-20-23(6-7-28(27)36-2)22-4-3-5-25(18-22)29(30,31)32/h3-9,18-20,33H,10-17,21H2,1-2H3.

What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine?

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine has a molecular weight of 548.60 g/mol, XLogP of 5.23, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 118554640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).