2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C26H28F3N3O3 — CID 10217589

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C26H28F3N3O3/c1-4-18-15-30-24(31-16-18)32(17-20-6-5-7-21(14-20)26(27,28)29)13-12-19-8-10-22(11-9-19)35-25(2,3)23(33)34/h5-11,14-16H,4,12-13,17H2,1-3H3,(H,33,34)
InChIKeyCXMJXUVLSXXOLH-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.55
Rot. Bonds10

About 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10217589) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID10217589
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C26H28F3N3O3/c1-4-18-15-30-24(31-16-18)32(17-20-6-5-7-21(14-20)26(27,28)29)13-12-19-8-10-22(11-9-19)35-25(2,3)23(33)34/h5-11,14-16H,4,12-13,17H2,1-3H3,(H,33,34)
InChIKeyCXMJXUVLSXXOLH-UHFFFAOYSA-N
XLogP5.55
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 10217589) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CXMJXUVLSXXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-4-18-15-30-24(31-16-18)32(17-20-6-5-7-21(14-20)26(27,28)29)13-12-19-8-10-22(11-9-19)35-25(2,3)23(33)34/h5-11,14-16H,4,12-13,17H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 487.52 g/mol, XLogP of 5.55, 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)-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10217589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).