2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C24H24FN3O3 — CID 141306651

IUPAC2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccc(COc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H24FN3O3/c25-20-7-9-21(10-8-20)31-17-19-5-3-18(4-6-19)16-27-12-14-28(15-13-27)23-22(24(29)30)2-1-11-26-23/h1-11H,12-17H2,(H,29,30)
InChIKeyBSJAEPLKXNEMDA-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.82
Rot. Bonds7

About 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 141306651) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID141306651
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccc(COc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H24FN3O3/c25-20-7-9-21(10-8-20)31-17-19-5-3-18(4-6-19)16-27-12-14-28(15-13-27)23-22(24(29)30)2-1-11-26-23/h1-11H,12-17H2,(H,29,30)
InChIKeyBSJAEPLKXNEMDA-UHFFFAOYSA-N
XLogP3.82
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306618
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 45423608
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731
2-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86805748
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322918
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123577258
propan-2-yl 2-[4-[[4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324010
1-benzyl-4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]piperazine
CID 58422761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 141306651) is 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(Cc2ccc(COc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is BSJAEPLKXNEMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-20-7-9-21(10-8-20)31-17-19-5-3-18(4-6-19)16-27-12-14-28(15-13-27)23-22(24(29)30)2-1-11-26-23/h1-11H,12-17H2,(H,29,30).
What are the key properties of 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141306651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).