1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C22H24ClF4NO3 — CID 70228287

IUPAC1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCOCC(c2cc(F)ccc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C22H23F4NO3.ClH/c23-15-3-5-20(25)17(10-15)19(18-11-16(24)4-6-21(18)26)13-30-9-8-27-7-1-2-14(12-27)22(28)29;/h3-6,10-11,14,19H,1-2,7-9,12-13H2,(H,28,29);1H
InChIKeyVBVBWJLXYAEZIN-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.61
Rot. Bonds8

About 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 70228287) has the molecular formula C22H24ClF4NO3 and a molecular weight of 461.88 g/mol. Its IUPAC name is 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID70228287
Molecular FormulaC22H24ClF4NO3
Molecular Weight461.88 g/mol
Exact Mass461.14
IUPAC Name1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCOCC(c2cc(F)ccc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C22H23F4NO3.ClH/c23-15-3-5-20(25)17(10-15)19(18-11-16(24)4-6-21(18)26)13-30-9-8-27-7-1-2-14(12-27)22(28)29;/h3-6,10-11,14,19H,1-2,7-9,12-13H2,(H,28,29);1H
InChIKeyVBVBWJLXYAEZIN-UHFFFAOYSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
CID 54147952
(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264900
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid
CID 10503147
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842602
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904523
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 70228287) is 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN(CCOCC(c2cc(F)ccc2F)c2cc(F)ccc2F)C1.
What is the InChIKey of 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is VBVBWJLXYAEZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO3.ClH/c23-15-3-5-20(25)17(10-15)19(18-11-16(24)4-6-21(18)26)13-30-9-8-27-7-1-2-14(12-27)22(28)29;/h3-6,10-11,14,19H,1-2,7-9,12-13H2,(H,28,29);1H.
What are the key properties of 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 461.88 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70228287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).