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ethyl 2-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methylacetamido)acetate

ChemBase ID: 370410
Molecular Formular: C21H23F3N2O5
Molecular Mass: 440.4129296
Monoisotopic Mass: 440.15590651
SMILES and InChIs

SMILES:
N1(C(=O)C(CC1=O)(CC(=O)N(CC(=O)OCC)C)c1cc(C(F)(F)F)ccc1)C1CC1
Canonical SMILES:
CCOC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)C
InChI:
InChI=1S/C21H23F3N2O5/c1-3-31-18(29)12-25(2)16(27)10-20(11-17(28)26(19(20)30)15-7-8-15)13-5-4-6-14(9-13)21(22,23)24/h4-6,9,15H,3,7-8,10-12H2,1-2H3
InChIKey:
POKXXLOTYUXEOC-UHFFFAOYSA-N

Cite this record

CBID:370410 http://www.chembase.cn/molecule-370410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methylacetamido)acetate
IUPAC Traditional name
ethyl 2-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methylacetamido)acetate
Synonyms
ethyl N-({1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-N-methylglycinate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 2.62 
LOG S -5.36  Polar Surface Area 83.99 Å2
Lipinski's Rule of Five true  Acid pKa 18.577637 
H Acceptors H Donor
LogD (pH = 5.5) 1.5518438  LogD (pH = 7.4) 1.5518438 
Log P 1.5518438  Molar Refractivity 103.0178 cm3
Polarizability 39.187645 Å3 Polar Surface Area 83.99 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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