2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid

C22H21F3N2O4S — CID 42601924

IUPAC2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(-c3nccc(C(F)(F)F)n3)s2)cc1)C(=O)O
InChIInChI=1S/C22H21F3N2O4S/c1-2-30-17(21(28)29)13-14-3-5-15(6-4-14)31-12-10-16-7-8-18(32-16)20-26-11-9-19(27-20)22(23,24)25/h3-9,11,17H,2,10,12-13H2,1H3,(H,28,29)
InChIKeyQNQJSCHQYROVTM-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.88
Rot. Bonds10

About 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid (PubChem CID 42601924) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid
PubChem CID42601924
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(-c3nccc(C(F)(F)F)n3)s2)cc1)C(=O)O
InChIInChI=1S/C22H21F3N2O4S/c1-2-30-17(21(28)29)13-14-3-5-15(6-4-14)31-12-10-16-7-8-18(32-16)20-26-11-9-19(27-20)22(23,24)25/h3-9,11,17H,2,10,12-13H2,1H3,(H,28,29)
InChIKeyQNQJSCHQYROVTM-UHFFFAOYSA-N
XLogP4.88
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid (CID 42601924) is 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2ccc(-c3nccc(C(F)(F)F)n3)s2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is QNQJSCHQYROVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-2-30-17(21(28)29)13-14-3-5-15(6-4-14)31-12-10-16-7-8-18(32-16)20-26-11-9-19(27-20)22(23,24)25/h3-9,11,17H,2,10,12-13H2,1H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 466.48 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[5-[4-(trifluoromethyl)pyrimidin-2-yl]thiophen-2-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 42601924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).