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

C23H23F2NO4 — CID 71660327

IUPAC1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C23H23F2NO4/c24-19-5-1-3-17(14-19)22(27)21-7-6-20(25)13-16(21)8-11-30-12-10-26-9-2-4-18(15-26)23(28)29/h1,3,5-8,11,13-14,18H,2,4,9-10,12,15H2,(H,28,29)/b11-8+
InChIKeyIWCMUJAARSRKPV-DHZHZOJOSA-N
MW415.44 g/mol
LogP3.98
Rot. Bonds8

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

1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 71660327) 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-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID71660327
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C23H23F2NO4/c24-19-5-1-3-17(14-19)22(27)21-7-6-20(25)13-16(21)8-11-30-12-10-26-9-2-4-18(15-26)23(28)29/h1,3,5-8,11,13-14,18H,2,4,9-10,12,15H2,(H,28,29)/b11-8+
InChIKeyIWCMUJAARSRKPV-DHZHZOJOSA-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-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 71660328
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264900
1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid
CID 10503147
(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-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 176732313
1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 70228287
(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
CID 54147952
(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 70228302
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 11797532

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid (CID 71660327) is 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid is O=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is IWCMUJAARSRKPV-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23F2NO4/c24-19-5-1-3-17(14-19)22(27)21-7-6-20(25)13-16(21)8-11-30-12-10-26-9-2-4-18(15-26)23(28)29/h1,3,5-8,11,13-14,18H,2,4,9-10,12,15H2,(H,28,29)/b11-8+.
What are the key properties of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-2-[5-fluoro-2-(3-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-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 71660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).