Molecule
ID:94499
General Information
Molecular Formula
C₂₁H₂₄F₃N₃O₄
Molecular Mass
439.4281696
Exact Mass
439.17189092
Charge
0
InChI
InChI=1S/C21H24F3N3O4/c1-20(2,3)31-19(29)27-9-7-26(8-10-27)17-12-16(18(28)30-4)25-15-6-5-13(11-14(15)17)21(22,23)24/h5-6,11-12H,7-10H2,1-4H3
InChIKey
HPQVAASFXFTHKS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N2CCN(CC2)C(=O)OC(C)(C)C)c2c(n1)ccc(c2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2cc(ccc12)C(F)(F)F)N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.9223025
LogD (pH = 7.4)
4.051452
Log P
4.053385
Molar Refractivity
107.7854
Polarizability
41.346546
Polar Surface Area
71.97
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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