(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C21H21ClF4N2O3 — CID 45264900

IUPAC(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2F)c2ccc(F)cc2F)C1
InChIInChI=1S/C21H20F4N2O3.ClH/c22-14-3-5-16(18(24)10-14)20(17-6-4-15(23)11-19(17)25)26-30-9-8-27-7-1-2-13(12-27)21(28)29;/h3-6,10-11,13H,1-2,7-9,12H2,(H,28,29);1H/t13-;/m1./s1
InChIKeySNIKWMSIKPKXRL-BTQNPOSSSA-N
MW460.86 g/mol
LogP4.23
Rot. Bonds7

About (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264900) has the molecular formula C21H21ClF4N2O3 and a molecular weight of 460.86 g/mol. Its IUPAC name is (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264900
Molecular FormulaC21H21ClF4N2O3
Molecular Weight460.86 g/mol
Exact Mass460.12
IUPAC Name(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2F)c2ccc(F)cc2F)C1
InChIInChI=1S/C21H20F4N2O3.ClH/c22-14-3-5-16(18(24)10-14)20(17-6-4-15(23)11-19(17)25)26-30-9-8-27-7-1-2-13(12-27)21(28)29;/h3-6,10-11,13H,1-2,7-9,12H2,(H,28,29);1H/t13-;/m1./s1
InChIKeySNIKWMSIKPKXRL-BTQNPOSSSA-N
XLogP4.23
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 54.23
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

1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 173282529
ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 10719825
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
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
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
1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 75105340
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10671519
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264900) is (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2F)c2ccc(F)cc2F)C1.
What is the InChIKey of (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is SNIKWMSIKPKXRL-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H20F4N2O3.ClH/c22-14-3-5-16(18(24)10-14)20(17-6-4-15(23)11-19(17)25)26-30-9-8-27-7-1-2-13(12-27)21(28)29;/h3-6,10-11,13H,1-2,7-9,12H2,(H,28,29);1H/t13-;/m1./s1.
What are the key properties of (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 460.86 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).