2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride

C25H26ClFN2O3 — CID 173197138

IUPAC2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride
SMILESCl.O=C(O)CON=C(Cc1ccc2ccccc2c1)C1CNCCC1c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O3.ClH/c26-21-9-7-19(8-10-21)22-11-12-27-15-23(22)24(28-31-16-25(29)30)14-17-5-6-18-3-1-2-4-20(18)13-17;/h1-10,13,22-23,27H,11-12,14-16H2,(H,29,30);1H
InChIKeySDIQLMKPWOSYKT-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.79
Rot. Bonds7

About 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride

2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride (PubChem CID 173197138) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride
PubChem CID173197138
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride
SMILESCl.O=C(O)CON=C(Cc1ccc2ccccc2c1)C1CNCCC1c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O3.ClH/c26-21-9-7-19(8-10-21)22-11-12-27-15-23(22)24(28-31-16-25(29)30)14-17-5-6-18-3-1-2-4-20(18)13-17;/h1-10,13,22-23,27H,11-12,14-16H2,(H,29,30);1H
InChIKeySDIQLMKPWOSYKT-UHFFFAOYSA-N
XLogP4.79
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride with MolForge

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Related Compounds

3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 22128847
(NZ)-N-[2-naphthalen-2-yl-1-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]ethylidene]hydroxylamine
CID 87931356
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetic acid
CID 22127042
methanol;2-naphthalen-2-yl-1-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]ethanone;hydrochloride
CID 159882747
5-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]pentanoic acid
CID 174421641
6-[[4-(4-fluorophenyl)piperidin-3-yl]oxymethyl]naphthalen-2-ol
CID 22127989
phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
CID 159327738
4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]-N-(3-oxo-3-phenylpropyl)benzamide
CID 22126678
ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 159894696
1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
CID 22128680
2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
CID 168915271
[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl 3,5-dimethoxybenzoate;hydrochloride
CID 22128540

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride?
The IUPAC name of 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride (CID 173197138) is 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride?
The canonical SMILES for 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride is Cl.O=C(O)CON=C(Cc1ccc2ccccc2c1)C1CNCCC1c1ccc(F)cc1.
What is the InChIKey of 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride?
The InChIKey is SDIQLMKPWOSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3.ClH/c26-21-9-7-19(8-10-21)22-11-12-27-15-23(22)24(28-31-16-25(29)30)14-17-5-6-18-3-1-2-4-20(18)13-17;/h1-10,13,22-23,27H,11-12,14-16H2,(H,29,30);1H.
What are the key properties of 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride?
2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride has a molecular weight of 456.95 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride is sourced from PubChem (CID 173197138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).