Metabolite DM-6706

Name
DM-6706
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 483.488
Monoisotopic: 483.198105503
Chemical Formula
C23H28F3N3O5
InChI Key
VAFLFWYZIBQDBB-QFIPXVFZSA-N
InChI
InChI=1S/C23H28F3N3O5/c1-22(31,14-28-21(27)30)15-32-17-4-2-16(3-5-17)29-12-10-19(11-13-29)33-18-6-8-20(9-7-18)34-23(24,25)26/h2-9,19,31H,10-15H2,1H3,(H3,27,28,30)/t22-/m0/s1
IUPAC Name
[(2S)-2-hydroxy-2-methyl-3-(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)propyl]urea
SMILES
[H]N(C[C@](C)(O)COC1=CC=C(C=C1)N1CCC(CC1)OC1=CC=C(OC(F)(F)F)C=C1)C(N)=O
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00996 mg/mLALOGPS
logP3.88ALOGPS
logP3.35ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.85ChemAxon
pKa (Strongest Basic)5.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.28 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity114.68 m3·mol-1ChemAxon
Polarizability47.75 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon