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N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

ChemBase ID: 340343
Molecular Formular: C20H20F4N2O3
Molecular Mass: 412.3780128
Monoisotopic Mass: 412.14100539
SMILES and InChIs

SMILES:
C(c1cc(c(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)(F)(F)F
Canonical SMILES:
O=C(NCc1cc(ccc1F)C(F)(F)F)CCC1(CCC(=O)N1)Cc1ccco1
InChI:
InChI=1S/C20H20F4N2O3/c21-16-4-3-14(20(22,23)24)10-13(16)12-25-17(27)5-7-19(8-6-18(28)26-19)11-15-2-1-9-29-15/h1-4,9-10H,5-8,11-12H2,(H,25,27)(H,26,28)
InChIKey:
YQBSVUZCLYURAA-UHFFFAOYSA-N

Cite this record

CBID:340343 http://www.chembase.cn/molecule-340343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
IUPAC Traditional name
N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
Synonyms
N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.781648  H Acceptors
H Donor LogD (pH = 5.5) 2.41402 
LogD (pH = 7.4) 2.4140186  Log P 2.4140203 
Molar Refractivity 96.7472 cm3 Polarizability 35.99707 Å3
Polar Surface Area 71.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.81  LOG S -3.58 
Polar Surface Area 71.34 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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