1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid

C21H22F2N2O3 — CID 155514413

IUPAC1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2F)C1
InChIInChI=1S/C21H22F2N2O3/c22-17-7-8-18(19-5-1-2-6-20(19)23)16(12-17)13-24-28-11-10-25-9-3-4-15(14-25)21(26)27/h1-2,5-8,12-13,15H,3-4,9-11,14H2,(H,26,27)/b24-13+
InChIKeyDNFAWGNTQQJRCA-ZMOGYAJESA-N
MW388.41 g/mol
LogP3.78
Rot. Bonds7

About 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155514413) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155514413
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2F)C1
InChIInChI=1S/C21H22F2N2O3/c22-17-7-8-18(19-5-1-2-6-20(19)23)16(12-17)13-24-28-11-10-25-9-3-4-15(14-25)21(26)27/h1-2,5-8,12-13,15H,3-4,9-11,14H2,(H,26,27)/b24-13+
InChIKeyDNFAWGNTQQJRCA-ZMOGYAJESA-N
XLogP3.78
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155514413) is 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2F)C1.
What is the InChIKey of 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is DNFAWGNTQQJRCA-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-17-7-8-18(19-5-1-2-6-20(19)23)16(12-17)13-24-28-11-10-25-9-3-4-15(14-25)21(26)27/h1-2,5-8,12-13,15H,3-4,9-11,14H2,(H,26,27)/b24-13+.
What are the key properties of 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 388.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[5-fluoro-2-(2-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155514413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).