3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid

C26H25N3O5 — CID 58347609

IUPAC3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(C(=O)N3CCN(C(=O)Cc4cccnc4)CC3)c2)c1
InChIInChI=1S/C26H25N3O5/c30-24(15-19-5-3-9-27-17-19)28-10-12-29(13-11-28)25(31)21-6-2-8-23(16-21)34-18-20-4-1-7-22(14-20)26(32)33/h1-9,14,16-17H,10-13,15,18H2,(H,32,33)
InChIKeyCWNLHVLMCFZJSP-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.89
Rot. Bonds7

About 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid

3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid (PubChem CID 58347609) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
PubChem CID58347609
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(C(=O)N3CCN(C(=O)Cc4cccnc4)CC3)c2)c1
InChIInChI=1S/C26H25N3O5/c30-24(15-19-5-3-9-27-17-19)28-10-12-29(13-11-28)25(31)21-6-2-8-23(16-21)34-18-20-4-1-7-22(14-20)26(32)33/h1-9,14,16-17H,10-13,15,18H2,(H,32,33)
InChIKeyCWNLHVLMCFZJSP-UHFFFAOYSA-N
XLogP2.89
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
1-[4-[3-(cycloheptylmethoxy)benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347532
oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 123342875
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349727
(4-methylsulfonylpiperazin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 55822313
(4-anilinopiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 86826233
1-[4-[[3-[(3-fluorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58348017
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
6-[2-oxo-2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 58347519
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482
1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347771
1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone
CID 58347483

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid (CID 58347609) is 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2cccc(C(=O)N3CCN(C(=O)Cc4cccnc4)CC3)c2)c1.
What is the InChIKey of 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid?
The InChIKey is CWNLHVLMCFZJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c30-24(15-19-5-3-9-27-17-19)28-10-12-29(13-11-28)25(31)21-6-2-8-23(16-21)34-18-20-4-1-7-22(14-20)26(32)33/h1-9,14,16-17H,10-13,15,18H2,(H,32,33).
What are the key properties of 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid?
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid has a molecular weight of 459.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 58347609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).