6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

C25H24ClFN2O3 — CID 89474608

IUPAC6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccccc3F)CC2)n1
InChIInChI=1S/C25H24ClFN2O3/c26-18-10-8-17(9-11-18)24(21-5-1-2-6-22(21)27)32-20-12-14-29(15-13-20)16-19-4-3-7-23(28-19)25(30)31/h1-11,20,24H,12-16H2,(H,30,31)
InChIKeyUKJPSAAPYMHLPW-UHFFFAOYSA-N
MW454.93 g/mol
LogP5.34
Rot. Bonds7

About 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 89474608) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID89474608
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccccc3F)CC2)n1
InChIInChI=1S/C25H24ClFN2O3/c26-18-10-8-17(9-11-18)24(21-5-1-2-6-22(21)27)32-20-12-14-29(15-13-20)16-19-4-3-7-23(28-19)25(30)31/h1-11,20,24H,12-16H2,(H,30,31)
InChIKeyUKJPSAAPYMHLPW-UHFFFAOYSA-N
XLogP5.34
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (CID 89474608) is 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccccc3F)CC2)n1.
What is the InChIKey of 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is UKJPSAAPYMHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c26-18-10-8-17(9-11-18)24(21-5-1-2-6-22(21)27)32-20-12-14-29(15-13-20)16-19-4-3-7-23(28-19)25(30)31/h1-11,20,24H,12-16H2,(H,30,31).
What are the key properties of 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 454.93 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).