5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid

C24H21F3N2O3 — CID 57397937

IUPAC5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)21-3-1-2-4-22(21)32-20-9-11-29(12-10-20)19-7-5-16(6-8-19)17-13-18(23(30)31)15-28-14-17/h1-8,13-15,20H,9-12H2,(H,30,31)
InChIKeyUJDDIXFVFNMICX-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.51
Rot. Bonds5

About 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid

5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid (PubChem CID 57397937) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid
PubChem CID57397937
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)21-3-1-2-4-22(21)32-20-9-11-29(12-10-20)19-7-5-16(6-8-19)17-13-18(23(30)31)15-28-14-17/h1-8,13-15,20H,9-12H2,(H,30,31)
InChIKeyUJDDIXFVFNMICX-UHFFFAOYSA-N
XLogP5.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid (CID 57397937) is 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is UJDDIXFVFNMICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-24(26,27)21-3-1-2-4-22(21)32-20-9-11-29(12-10-20)19-7-5-16(6-8-19)17-13-18(23(30)31)15-28-14-17/h1-8,13-15,20H,9-12H2,(H,30,31).
What are the key properties of 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid?
5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 442.44 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 57397937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).