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3416-26-0 molecular structure
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2-{4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)acetamide

ChemBase ID: 154082
Molecular Formular: C30H35F2N3O
Molecular Mass: 491.6152064
Monoisotopic Mass: 491.2748192
SMILES and InChIs

SMILES:
Cc1cccc(c1NC(=O)CN1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F)C
Canonical SMILES:
O=C(Nc1c(C)cccc1C)CN1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI:
InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)
InChIKey:
ZBIAKUMOEKILTF-UHFFFAOYSA-N

Cite this record

CBID:154082 http://www.chembase.cn/molecule-154082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)acetamide
IUPAC Traditional name
lidoflazine
Synonyms
4-[4,4-Bis(4-fluorophenyl)butyl]-N-(2,6-dimethylphenyl)-1-piperazineacetamide
Lidoflazine
CAS Number
3416-26-0
EC Number
222-312-8
MDL Number
MFCD00057353
PubChem SID
162248221
PubChem CID
3926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L9668 external link Add to cart Please log in.
Data Source Data ID
PubChem 3926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.7753315  H Acceptors
H Donor LogD (pH = 5.5) 3.9859354 
LogD (pH = 7.4) 5.759563  Log P 6.5849156 
Molar Refractivity 144.1285 cm3 Polarizability 54.202827 Å3
Polar Surface Area 35.58 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥10 mg/mL expand Show data source
Apperance
white powder expand Show data source
RTECS
TK7910000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C30H35F2N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L9668 external link
Biochem/physiol Actions
Lidoflazine is an antianginal calcium channel blocker that carries a significant risk of QT interval prolongation and ventricular arrhythmia. It prolongs QT interval by blocking HERG channel. IC50 < 0.1 μM

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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