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3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

ChemBase ID: 321311
Molecular Formular: C24H27F3N2O4
Molecular Mass: 464.4773896
Monoisotopic Mass: 464.19229201
SMILES and InChIs

SMILES:
C(c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)ccc1)(F)(F)F
Canonical SMILES:
COc1cc(ccc1OC)CC1(CCC(=O)NCc2cccc(c2)C(F)(F)F)CCC(=O)N1
InChI:
InChI=1S/C24H27F3N2O4/c1-32-19-7-6-16(13-20(19)33-2)14-23(11-9-22(31)29-23)10-8-21(30)28-15-17-4-3-5-18(12-17)24(25,26)27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,28,30)(H,29,31)
InChIKey:
VJBWVIJRTFVCKY-UHFFFAOYSA-N

Cite this record

CBID:321311 http://www.chembase.cn/molecule-321311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
IUPAC Traditional name
3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
Synonyms
3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11130030 external link Add to cart
Data Source Data ID Price
ChemBridge
11130030 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.560757  H Acceptors
H Donor LogD (pH = 5.5) 3.1244304 
LogD (pH = 7.4) 3.1244304  Log P 3.1244307 
Molar Refractivity 116.9559 cm3 Polarizability 44.2965 Å3
Polar Surface Area 76.66 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.15  LOG S -4.01 
Polar Surface Area 76.66 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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