5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid

C26H17F4NO3 — CID 15953857

IUPAC5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C26H17F4NO3/c27-23-4-2-1-3-21(23)20-11-10-19(13-22(20)26(28,29)30)34-15-16-5-7-17(8-6-16)18-9-12-24(25(32)33)31-14-18/h1-14H,15H2,(H,32,33)
InChIKeyCMXZWEIPEWDUJK-UHFFFAOYSA-N
MW467.42 g/mol
LogP6.85
Rot. Bonds6

About 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid

5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 15953857) has the molecular formula C26H17F4NO3 and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID15953857
Molecular FormulaC26H17F4NO3
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C26H17F4NO3/c27-23-4-2-1-3-21(23)20-11-10-19(13-22(20)26(28,29)30)34-15-16-5-7-17(8-6-16)18-9-12-24(25(32)33)31-14-18/h1-14H,15H2,(H,32,33)
InChIKeyCMXZWEIPEWDUJK-UHFFFAOYSA-N
XLogP6.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid (CID 15953857) is 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)cn1.
What is the InChIKey of 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is CMXZWEIPEWDUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4NO3/c27-23-4-2-1-3-21(23)20-11-10-19(13-22(20)26(28,29)30)34-15-16-5-7-17(8-6-16)18-9-12-24(25(32)33)31-14-18/h1-14H,15H2,(H,32,33).
What are the key properties of 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid?
5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 467.42 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 15953857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).