3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid

C22H18F3NO3 — CID 23159902

IUPAC3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cn3)c2)cc1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)18-7-10-20(26-13-18)17-3-1-2-16(12-17)14-29-19-8-4-15(5-9-19)6-11-21(27)28/h1-5,7-10,12-13H,6,11,14H2,(H,27,28)
InChIKeyKQGUWOOLKJQSDF-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.36
Rot. Bonds7

About 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23159902) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23159902
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cn3)c2)cc1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)18-7-10-20(26-13-18)17-3-1-2-16(12-17)14-29-19-8-4-15(5-9-19)6-11-21(27)28/h1-5,7-10,12-13H,6,11,14H2,(H,27,28)
InChIKeyKQGUWOOLKJQSDF-UHFFFAOYSA-N
XLogP5.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid (CID 23159902) is 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cn3)c2)cc1.
What is the InChIKey of 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is KQGUWOOLKJQSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c23-22(24,25)18-7-10-20(26-13-18)17-3-1-2-16(12-17)14-29-19-8-4-15(5-9-19)6-11-21(27)28/h1-5,7-10,12-13H,6,11,14H2,(H,27,28).
What are the key properties of 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 401.38 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23159902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).