3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid

C18H19F3N2O4 — CID 22137698

IUPAC3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H19F3N2O4/c1-2-15-22-14(18(19,20)21)11-16(24)23(15)9-10-27-13-6-3-12(4-7-13)5-8-17(25)26/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,25,26)
InChIKeyAIQGAXQSILVRDF-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.92
Rot. Bonds8

About 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid

3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 22137698) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID22137698
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H19F3N2O4/c1-2-15-22-14(18(19,20)21)11-16(24)23(15)9-10-27-13-6-3-12(4-7-13)5-8-17(25)26/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,25,26)
InChIKeyAIQGAXQSILVRDF-UHFFFAOYSA-N
XLogP2.92
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid (CID 22137698) is 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid is CCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is AIQGAXQSILVRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-2-15-22-14(18(19,20)21)11-16(24)23(15)9-10-27-13-6-3-12(4-7-13)5-8-17(25)26/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,25,26).
What are the key properties of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 384.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22137698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).