2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid

C24H24F3N3O4 — CID 10288751

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)cc2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C24H24F3N3O4/c1-2-17-13-28-23(29-14-17)30(15-19-5-9-21(10-6-19)34-24(25,26)27)12-11-18-3-7-20(8-4-18)33-16-22(31)32/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,31,32)
InChIKeyWFUJREJSLQMXHG-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.65
Rot. Bonds11

About 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 10288751) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
PubChem CID10288751
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)cc2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C24H24F3N3O4/c1-2-17-13-28-23(29-14-17)30(15-19-5-9-21(10-6-19)34-24(25,26)27)12-11-18-3-7-20(8-4-18)33-16-22(31)32/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,31,32)
InChIKeyWFUJREJSLQMXHG-UHFFFAOYSA-N
XLogP4.65
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid (CID 10288751) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid is CCc1cnc(N(CCc2ccc(OCC(=O)O)cc2)Cc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is WFUJREJSLQMXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-2-17-13-28-23(29-14-17)30(15-19-5-9-21(10-6-19)34-24(25,26)27)12-11-18-3-7-20(8-4-18)33-16-22(31)32/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,31,32).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10288751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).