4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid

C20H15F3N2O4 — CID 165416602

IUPAC4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(Oc2cccnc2)cn1
InChIInChI=1S/C20H15F3N2O4/c1-12(17-6-5-15(11-25-17)29-14-3-2-8-24-10-14)28-18-7-4-13(19(26)27)9-16(18)20(21,22)23/h2-12H,1H3,(H,26,27)
InChIKeyVEHSGKSZBGJIIL-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.13
Rot. Bonds6

About 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid

4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 165416602) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid
PubChem CID165416602
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(Oc2cccnc2)cn1
InChIInChI=1S/C20H15F3N2O4/c1-12(17-6-5-15(11-25-17)29-14-3-2-8-24-10-14)28-18-7-4-13(19(26)27)9-16(18)20(21,22)23/h2-12H,1H3,(H,26,27)
InChIKeyVEHSGKSZBGJIIL-UHFFFAOYSA-N
XLogP5.13
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid (CID 165416602) is 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid is CC(Oc1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(Oc2cccnc2)cn1.
What is the InChIKey of 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
The InChIKey is VEHSGKSZBGJIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-12(17-6-5-15(11-25-17)29-14-3-2-8-24-10-14)28-18-7-4-13(19(26)27)9-16(18)20(21,22)23/h2-12H,1H3,(H,26,27).
What are the key properties of 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid has a molecular weight of 404.34 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 165416602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).