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

C24H24F3N3O3 — CID 10127644

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)cc2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C24H24F3N3O3/c1-2-17-13-28-23(29-14-17)30(15-19-3-7-20(8-4-19)24(25,26)27)12-11-18-5-9-21(10-6-18)33-16-22(31)32/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,31,32)
InChIKeyUCYNLGDOABXSFT-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.77
Rot. Bonds10

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

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 10127644) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
PubChem CID10127644
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)cc2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C24H24F3N3O3/c1-2-17-13-28-23(29-14-17)30(15-19-3-7-20(8-4-19)24(25,26)27)12-11-18-5-9-21(10-6-18)33-16-22(31)32/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,31,32)
InChIKeyUCYNLGDOABXSFT-UHFFFAOYSA-N
XLogP4.77
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid 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 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid (CID 10127644) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid is CCc1cnc(N(CCc2ccc(OCC(=O)O)cc2)Cc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is UCYNLGDOABXSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-2-17-13-28-23(29-14-17)30(15-19-3-7-20(8-4-19)24(25,26)27)12-11-18-5-9-21(10-6-18)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-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 459.47 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10127644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).