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N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide

ChemBase ID: 360398
Molecular Formular: C15H12F3N3O3
Molecular Mass: 339.2692896
Monoisotopic Mass: 339.08307592
SMILES and InChIs

SMILES:
C(c1cc(Oc2c(CNC(=O)C(=O)N)cccn2)ccc1)(F)(F)F
Canonical SMILES:
NC(=O)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C15H12F3N3O3/c16-15(17,18)10-4-1-5-11(7-10)24-14-9(3-2-6-20-14)8-21-13(23)12(19)22/h1-7H,8H2,(H2,19,22)(H,21,23)
InChIKey:
RAKJQLMIBGWGQQ-UHFFFAOYSA-N

Cite this record

CBID:360398 http://www.chembase.cn/molecule-360398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide
IUPAC Traditional name
N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide
Synonyms
N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16803567 external link Add to cart
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 10.353573  H Acceptors
H Donor LogD (pH = 5.5) 1.8253624 
LogD (pH = 7.4) 1.8250061  Log P 1.8254331 
Molar Refractivity 77.9634 cm3 Polarizability 28.957033 Å3
Polar Surface Area 94.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.31  LOG S -3.25 
Polar Surface Area 94.31 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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