1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid

C23H23F2NO4 — CID 71660328

IUPAC1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(c1ccccc1F)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C23H23F2NO4/c24-18-7-8-19(22(27)20-5-1-2-6-21(20)25)16(14-18)9-12-30-13-11-26-10-3-4-17(15-26)23(28)29/h1-2,5-9,12,14,17H,3-4,10-11,13,15H2,(H,28,29)/b12-9+
InChIKeyYHZWVKZUCDXZTB-FMIVXFBMSA-N
MW415.44 g/mol
LogP3.98
Rot. Bonds8

About 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid

1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 71660328) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID71660328
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(c1ccccc1F)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C23H23F2NO4/c24-18-7-8-19(22(27)20-5-1-2-6-21(20)25)16(14-18)9-12-30-13-11-26-10-3-4-17(15-26)23(28)29/h1-2,5-9,12,14,17H,3-4,10-11,13,15H2,(H,28,29)/b12-9+
InChIKeyYHZWVKZUCDXZTB-FMIVXFBMSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 71660327
1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 173282529
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264900
1-[2-[[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 176732313
(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 11797532
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321215
(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261661
1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155565726
1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 70228287

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid (CID 71660328) is 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid is O=C(c1ccccc1F)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is YHZWVKZUCDXZTB-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H23F2NO4/c24-18-7-8-19(22(27)20-5-1-2-6-21(20)25)16(14-18)9-12-30-13-11-26-10-3-4-17(15-26)23(28)29/h1-2,5-9,12,14,17H,3-4,10-11,13,15H2,(H,28,29)/b12-9+.
What are the key properties of 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 71660328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).