(3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C22H22Cl3F2NO3 — CID 45261648

IUPAC(3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C22H21Cl2F2NO3.ClH/c23-20-10-15(25)3-5-17(20)19(18-6-4-16(26)11-21(18)24)13-30-9-8-27-7-1-2-14(12-27)22(28)29;/h3-6,10-11,13-14H,1-2,7-9,12H2,(H,28,29);1H/t14-;/m1./s1
InChIKeyHHLMXZBRLMVMKT-PFEQFJNWSA-N
MW492.78 g/mol
LogP5.90
Rot. Bonds7

About (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261648) has the molecular formula C22H22Cl3F2NO3 and a molecular weight of 492.78 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261648
Molecular FormulaC22H22Cl3F2NO3
Molecular Weight492.78 g/mol
Exact Mass491.06
IUPAC Name(3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C22H21Cl2F2NO3.ClH/c23-20-10-15(25)3-5-17(20)19(18-6-4-16(26)11-21(18)24)13-30-9-8-27-7-1-2-14(12-27)22(28)29;/h3-6,10-11,13-14H,1-2,7-9,12H2,(H,28,29);1H/t14-;/m1./s1
InChIKeyHHLMXZBRLMVMKT-PFEQFJNWSA-N
XLogP5.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.78
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-1-(2-((2,2-Diphenylethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842617
(3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261567
(3R)-1-[2-[2,2-bis(2,4-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261618
(3R)-1-[2-[2,2-bis(2-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261620
Z-(R)-1-[2-[[2-(3-Fluorophenyl)-2-(2-methylphenyl) ethenyl]oxy]ethyl]-3-piperidine carboxylic acid hydrochloride
CID 45261624
(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261651
E-(R)-1-[2-[[2-(3-Fluorophenyl)-2-(2-methylphenyl) ethenyl]oxy]ethyl]-3-piperidine carboxylic acid hydrochloride
CID 45261653
(R)-N-(2-(3,3-Bis(4-Chlorophenyl)-2-propen-1-yloxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45262057
(3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264875
(3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264899
(R)-1-(2-((2,2-bis(4-Fluoro-2-methylphenyl)ethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45264916
Z-(R)-1-[2-[[2-(2-Chlorophenyl)-2-phenylethenyl]oxy]-ethyl]-3-piperidine carboxylic acid hydrochloride
CID 45265040

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261648) is (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1.
What is the InChIKey of (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is HHLMXZBRLMVMKT-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H21Cl2F2NO3.ClH/c23-20-10-15(25)3-5-17(20)19(18-6-4-16(26)11-21(18)24)13-30-9-8-27-7-1-2-14(12-27)22(28)29;/h3-6,10-11,13-14H,1-2,7-9,12H2,(H,28,29);1H/t14-;/m1./s1.
What are the key properties of (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 492.78 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).