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

C22H22ClF4NO3 — CID 45264899

IUPAC(3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C22H21F4NO3.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;/h3-6,10-11,13-14H,1-2,7-9,12H2,(H,28,29);1H/t14-;/m1./s1
InChIKeyVLRPCHUBEVLSTK-PFEQFJNWSA-N
MW459.87 g/mol
LogP4.87
Rot. Bonds7

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

(3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264899) has the molecular formula C22H22ClF4NO3 and a molecular weight of 459.87 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264899
Molecular FormulaC22H22ClF4NO3
Molecular Weight459.87 g/mol
Exact Mass459.12
IUPAC Name(3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C22H21F4NO3.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;/h3-6,10-11,13-14H,1-2,7-9,12H2,(H,28,29);1H/t14-;/m1./s1
InChIKeyVLRPCHUBEVLSTK-PFEQFJNWSA-N
XLogP4.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 54.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264899) is (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1.
What is the InChIKey of (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is VLRPCHUBEVLSTK-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H21F4NO3.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;/h3-6,10-11,13-14H,1-2,7-9,12H2,(H,28,29);1H/t14-;/m1./s1.
What are the key properties of (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 459.87 g/mol, XLogP of 4.87, 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(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).