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N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide

ChemBase ID: 420287
Molecular Formular: C26H25F3N2O3
Molecular Mass: 470.4835096
Monoisotopic Mass: 470.18172733
SMILES and InChIs

SMILES:
C(=O)(N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1)c1c(C(F)(F)F)cccc1
Canonical SMILES:
O=C(c1ccccc1C(F)(F)F)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
InChI:
InChI=1S/C26H25F3N2O3/c27-26(28,29)24-10-2-1-9-23(24)25(32)31(16-21-7-3-4-12-30-21)15-19-6-5-8-22(14-19)34-18-20-11-13-33-17-20/h1-10,12,14,20H,11,13,15-18H2
InChIKey:
KILXBRGQXIYXKN-UHFFFAOYSA-N

Cite this record

CBID:420287 http://www.chembase.cn/molecule-420287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide
IUPAC Traditional name
N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide
Synonyms
N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-2-(trifluoromethyl)benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 4.3052764  LogD (pH = 7.4) 4.322709 
Log P 4.322936  Molar Refractivity 122.5065 cm3
Polarizability 45.978313 Å3 Polar Surface Area 51.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.2  LOG S -5.88 
Polar Surface Area 51.66 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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