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N-(2,2,2-trifluoroethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

ChemBase ID: 510254
Molecular Formular: C15H13F6N3O2
Molecular Mass: 381.2730392
Monoisotopic Mass: 381.09119599
SMILES and InChIs

SMILES:
n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(F)(F)F
Canonical SMILES:
O=C(NCC(F)(F)F)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C15H13F6N3O2/c16-14(17,18)8-22-11(25)4-5-12-23-24-13(26-12)7-9-2-1-3-10(6-9)15(19,20)21/h1-3,6H,4-5,7-8H2,(H,22,25)
InChIKey:
WBKPYECVXHGDRH-UHFFFAOYSA-N

Cite this record

CBID:510254 http://www.chembase.cn/molecule-510254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,2,2-trifluoroethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
IUPAC Traditional name
N-(2,2,2-trifluoroethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
Synonyms
N-(2,2,2-trifluoroethyl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.131821  H Acceptors
H Donor LogD (pH = 5.5) 2.1096058 
LogD (pH = 7.4) 2.1026337  Log P 2.1096957 
Molar Refractivity 79.6229 cm3 Polarizability 28.187216 Å3
Polar Surface Area 68.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.1  LOG S -5.85 
Polar Surface Area 68.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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