ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate

C27H30F3N3O4 — CID 58622855

IUPACethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CN(CCOC)c2nccc(-c3ccc(C(F)(F)F)cc3)n2)cc1CC
InChIInChI=1S/C27H30F3N3O4/c1-4-20-16-19(6-11-24(20)37-18-25(34)36-5-2)17-33(14-15-35-3)26-31-13-12-23(32-26)21-7-9-22(10-8-21)27(28,29)30/h6-13,16H,4-5,14-15,17-18H2,1-3H3
InChIKeySJLZXNXJSHEZDA-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.32
Rot. Bonds12

About ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate

ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate (PubChem CID 58622855) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate
PubChem CID58622855
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Nameethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CN(CCOC)c2nccc(-c3ccc(C(F)(F)F)cc3)n2)cc1CC
InChIInChI=1S/C27H30F3N3O4/c1-4-20-16-19(6-11-24(20)37-18-25(34)36-5-2)17-33(14-15-35-3)26-31-13-12-23(32-26)21-7-9-22(10-8-21)27(28,29)30/h6-13,16H,4-5,14-15,17-18H2,1-3H3
InChIKeySJLZXNXJSHEZDA-UHFFFAOYSA-N
XLogP5.32
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate (CID 58622855) is ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(CN(CCOC)c2nccc(-c3ccc(C(F)(F)F)cc3)n2)cc1CC.
What is the InChIKey of ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate?
The InChIKey is SJLZXNXJSHEZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-4-20-16-19(6-11-24(20)37-18-25(34)36-5-2)17-33(14-15-35-3)26-31-13-12-23(32-26)21-7-9-22(10-8-21)27(28,29)30/h6-13,16H,4-5,14-15,17-18H2,1-3H3.
What are the key properties of ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate?
ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate has a molecular weight of 517.55 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 58622855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).