Home > Compound List > Compound details
 molecular structure
click picture or here to close

(2S,4R)-1-benzyl-4-{[(2,4-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

ChemBase ID: 460050
Molecular Formular: C20H23F2N3O
Molecular Mass: 359.4129264
Monoisotopic Mass: 359.18091881
SMILES and InChIs

SMILES:
N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(cc(cc1)F)F)Cc1ccccc1
Canonical SMILES:
CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1F)F
InChI:
InChI=1S/C20H23F2N3O/c1-23-20(26)19-10-17(13-25(19)12-14-5-3-2-4-6-14)24-11-15-7-8-16(21)9-18(15)22/h2-9,17,19,24H,10-13H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKey:
NCYJBHJUBWTMOZ-MJGOQNOKSA-N

Cite this record

CBID:460050 http://www.chembase.cn/molecule-460050.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-1-benzyl-4-{[(2,4-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-1-benzyl-4-{[(2,4-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
Synonyms
(4R)-1-benzyl-4-[(2,4-difluorobenzyl)amino]-N-methyl-L-prolinamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 32275202 external link Add to cart
Data Source Data ID Price
ChemBridge
32275202 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 14.599575  H Acceptors
H Donor LogD (pH = 5.5) -0.20343278 
LogD (pH = 7.4) 1.5883645  Log P 2.6149912 
Molar Refractivity 97.4859 cm3 Polarizability 37.499752 Å3
Polar Surface Area 44.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.02  LOG S -2.45 
Polar Surface Area 44.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle