Molecule

ID:5679

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄F₃N₃O₂
Molecular Mass
419.4400696
Exact Mass
419.18206168
Charge
0
InChI
InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
InChIKey
XXRHRPGYYNOBHO-QGZVFWFLSA-N
Canonic Smiles
N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCCCN1C(=O)c1ccccc1
Isomeric Smiles
c1ccccc1C(=O)N1CCCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6390554
LogD (pH = 7.4)
2.2330184
Log P
3.346045
Molar Refractivity
107.6838
Polarizability
40.42431
Polar Surface Area
66.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.33
LOG S
-4.25
Solubility (Water)
2.36e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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