Molecule

ID:5665

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈F₃N₃O₂
Molecular Mass
459.5039296
Exact Mass
459.21336181
Charge
0
InChI
InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
InChIKey
MYBGWENAVMIGMM-GIFXNVAJSA-N
Canonic Smiles
OC[C@]1(C=C(CN1C(=O)N([C@H]1CCN(C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1
Isomeric Smiles
CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(ccc1F)F
Calculated Properties
JChem
Acid pKa
14.607827
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4429665
LogD (pH = 7.4)
2.7933795
Log P
2.9333737
Molar Refractivity
121.2096
Polarizability
45.793472
Polar Surface Area
47.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.4
LOG S
-3.76
Solubility (Water)
8.02e-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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