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749-13-3 molecular structure
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1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one

ChemBase ID: 130413
Molecular Formular: C22H23F4NO2
Molecular Mass: 409.4171328
Monoisotopic Mass: 409.16649186
SMILES and InChIs

SMILES:
FC(F)(F)c1cccc(c1)C1(O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
InChIKey:
GPMXUUPHFNMNDH-UHFFFAOYSA-N

Cite this record

CBID:130413 http://www.chembase.cn/molecule-130413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one
IUPAC Traditional name
trifluperidol
Synonyms
Trifluperidol
CAS Number
749-13-3
PubChem SID
162224692
PubChem CID
5567
ATC CODE
N05AD02
CHEMBL
15023
Chemspider ID
5366
Unique Ingredient Identifier
R8869Q7R8I
Wikipedia Title
Trifluperidol

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.930203  H Acceptors
H Donor LogD (pH = 5.5) 1.4533453 
LogD (pH = 7.4) 3.2190871  Log P 3.9349177 
Molar Refractivity 103.7608 cm3 Polarizability 38.675747 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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