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

C27H30F3N3O4 — CID 10311521

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(C)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C27H30F3N3O4/c1-5-19-15-31-25(32-16-19)33(17-21-6-9-22(10-7-21)36-27(28,29)30)13-12-20-8-11-23(18(2)14-20)37-26(3,4)24(34)35/h6-11,14-16H,5,12-13,17H2,1-4H3,(H,34,35)
InChIKeyKQENAPFWLWXKLD-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.74
Rot. Bonds11

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

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 10311521) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID10311521
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(C)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C27H30F3N3O4/c1-5-19-15-31-25(32-16-19)33(17-21-6-9-22(10-7-21)36-27(28,29)30)13-12-20-8-11-23(18(2)14-20)37-26(3,4)24(34)35/h6-11,14-16H,5,12-13,17H2,1-4H3,(H,34,35)
InChIKeyKQENAPFWLWXKLD-UHFFFAOYSA-N
XLogP5.74
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.74
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]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 10311521) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid is CCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(C)c2)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]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is KQENAPFWLWXKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-5-19-15-31-25(32-16-19)33(17-21-6-9-22(10-7-21)36-27(28,29)30)13-12-20-8-11-23(18(2)14-20)37-26(3,4)24(34)35/h6-11,14-16H,5,12-13,17H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 517.55 g/mol, XLogP of 5.74, 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]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10311521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).