ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate

C26H28F3N3O4 — CID 58622890

IUPACethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(CN(CCOC)c2cncc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C26H28F3N3O4/c1-4-35-25(33)17-36-23-10-5-19(13-18(23)2)16-32(11-12-34-3)24-15-30-14-22(31-24)20-6-8-21(9-7-20)26(27,28)29/h5-10,13-15H,4,11-12,16-17H2,1-3H3
InChIKeyOFDJONBULQPERU-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.07
Rot. Bonds11

About ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate

ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate (PubChem CID 58622890) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate
PubChem CID58622890
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Nameethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(CN(CCOC)c2cncc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C26H28F3N3O4/c1-4-35-25(33)17-36-23-10-5-19(13-18(23)2)16-32(11-12-34-3)24-15-30-14-22(31-24)20-6-8-21(9-7-20)26(27,28)29/h5-10,13-15H,4,11-12,16-17H2,1-3H3
InChIKeyOFDJONBULQPERU-UHFFFAOYSA-N
XLogP5.07
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate (CID 58622890) is ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(CN(CCOC)c2cncc(-c3ccc(C(F)(F)F)cc3)n2)cc1C.
What is the InChIKey of ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate?
The InChIKey is OFDJONBULQPERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-4-35-25(33)17-36-23-10-5-19(13-18(23)2)16-32(11-12-34-3)24-15-30-14-22(31-24)20-6-8-21(9-7-20)26(27,28)29/h5-10,13-15H,4,11-12,16-17H2,1-3H3.
What are the key properties of ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate has a molecular weight of 503.52 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-methoxyethyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]methyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 58622890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).