1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C21H23ClF2N2O3 — CID 173282529

IUPAC1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCON=C(c2ccc(F)cc2)c2ccccc2F)C1
InChIInChI=1S/C21H22F2N2O3.ClH/c22-17-9-7-15(8-10-17)20(18-5-1-2-6-19(18)23)24-28-13-12-25-11-3-4-16(14-25)21(26)27;/h1-2,5-10,16H,3-4,11-14H2,(H,26,27);1H
InChIKeyHSWWOQVCMXNOFE-UHFFFAOYSA-N
MW424.88 g/mol
LogP3.95
Rot. Bonds7

About 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 173282529) has the molecular formula C21H23ClF2N2O3 and a molecular weight of 424.88 g/mol. Its IUPAC name is 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID173282529
Molecular FormulaC21H23ClF2N2O3
Molecular Weight424.88 g/mol
Exact Mass424.14
IUPAC Name1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCON=C(c2ccc(F)cc2)c2ccccc2F)C1
InChIInChI=1S/C21H22F2N2O3.ClH/c22-17-9-7-15(8-10-17)20(18-5-1-2-6-19(18)23)24-28-13-12-25-11-3-4-16(14-25)21(26)27;/h1-2,5-10,16H,3-4,11-14H2,(H,26,27);1H
InChIKeyHSWWOQVCMXNOFE-UHFFFAOYSA-N
XLogP3.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.95
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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Related Compounds

(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264900
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
1-[2-[(3-methyl-1-phenylbutylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 173253290
1-[2-[(E)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 71660328
ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 10719825
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 173282529) is 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN(CCON=C(c2ccc(F)cc2)c2ccccc2F)C1.
What is the InChIKey of 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is HSWWOQVCMXNOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3.ClH/c22-17-9-7-15(8-10-17)20(18-5-1-2-6-19(18)23)24-28-13-12-25-11-3-4-16(14-25)21(26)27;/h1-2,5-10,16H,3-4,11-14H2,(H,26,27);1H.
What are the key properties of 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 424.88 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 173282529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).