1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C22H22ClF2NO3 — CID 45264923

IUPAC1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOC=C(c2cccc(F)c2)c2cccc(F)c2)C1
InChIInChI=1S/C22H21F2NO3.ClH/c23-19-7-1-4-16(12-19)21(17-5-2-8-20(24)13-17)15-28-11-10-25-9-3-6-18(14-25)22(26)27;/h1-2,4-8,12-13,15H,3,9-11,14H2,(H,26,27);1H
InChIKeyPWCSRQVMUJNOGO-UHFFFAOYSA-N
MW421.87 g/mol
LogP4.51
Rot. Bonds7

About 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45264923) has the molecular formula C22H22ClF2NO3 and a molecular weight of 421.87 g/mol. Its IUPAC name is 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45264923
Molecular FormulaC22H22ClF2NO3
Molecular Weight421.87 g/mol
Exact Mass421.13
IUPAC Name1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOC=C(c2cccc(F)c2)c2cccc(F)c2)C1
InChIInChI=1S/C22H21F2NO3.ClH/c23-19-7-1-4-16(12-19)21(17-5-2-8-20(24)13-17)15-28-11-10-25-9-3-6-18(14-25)22(26)27;/h1-2,4-8,12-13,15H,3,9-11,14H2,(H,26,27);1H
InChIKeyPWCSRQVMUJNOGO-UHFFFAOYSA-N
XLogP4.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 54.51
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 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45264923) is 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CCCN(CCOC=C(c2cccc(F)c2)c2cccc(F)c2)C1.
What is the InChIKey of 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is PWCSRQVMUJNOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3.ClH/c23-19-7-1-4-16(12-19)21(17-5-2-8-20(24)13-17)15-28-11-10-25-9-3-6-18(14-25)22(26)27;/h1-2,4-8,12-13,15H,3,9-11,14H2,(H,26,27);1H.
What are the key properties of 1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[2,2-bis(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 421.87 g/mol, XLogP of 4.51, 7 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(3-fluorophenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).