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

C29H35F3N2O5 — CID 118554640

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine
SMILESCOCCOCCOCCOCCNCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2OC)ccn1
InChIInChI=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
InChIKeyJFGYGYVCLRWDKS-UHFFFAOYSA-N
MW548.60 g/mol
LogP5.23
Rot. Bonds17

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 Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine
PubChem CID118554640
Molecular FormulaC29H35F3N2O5
Molecular Weight548.60 g/mol
Exact Mass548.25
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine
SMILESCOCCOCCOCCOCCNCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2OC)ccn1
InChIInChI=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
InChIKeyJFGYGYVCLRWDKS-UHFFFAOYSA-N
XLogP5.23
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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).