5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid

C22H26F2N2O3 — CID 90018518

IUPAC5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)nc3)cc2F)CC1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,24)14-26-9-7-15(8-10-26)13-29-20-6-4-16(11-18(20)23)17-3-5-19(21(27)28)25-12-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,28)
InChIKeyPRQRQAWSHDBAOS-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.42
Rot. Bonds7

About 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid

5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid (PubChem CID 90018518) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid
PubChem CID90018518
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)nc3)cc2F)CC1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,24)14-26-9-7-15(8-10-26)13-29-20-6-4-16(11-18(20)23)17-3-5-19(21(27)28)25-12-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,28)
InChIKeyPRQRQAWSHDBAOS-UHFFFAOYSA-N
XLogP4.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid (CID 90018518) is 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)nc3)cc2F)CC1.
What is the InChIKey of 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid?
The InChIKey is PRQRQAWSHDBAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-22(2,24)14-26-9-7-15(8-10-26)13-29-20-6-4-16(11-18(20)23)17-3-5-19(21(27)28)25-12-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,28).
What are the key properties of 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid?
5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90018518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).