Metabolite (S)-DM-6718

Name
(S)-DM-6718
Description
Not Available
Structure
Thumb
3D
Similar Structures
Synonyms
Not Available
UNII
5M6F340U2F
CAS number
Not Available
Weight
Average: 479.456
Monoisotopic: 479.166805374
Chemical Formula
C23H24F3N3O5
InChI Key
ZYRGKDSOTQSDFK-QFIPXVFZSA-N
InChI
InChI=1S/C23H24F3N3O5/c1-22(20(30)28-21(27)34-22)14-31-16-4-2-15(3-5-16)29-12-10-18(11-13-29)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-14H2,1H3,(H2,27,28,30)/t22-/m0/s1
IUPAC Name
(5S)-2-imino-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidin-4-one
SMILES
[H]N1C(=N)O[C@@](C)(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)C1=O
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00512 mg/mLALOGPS
logP4.18ALOGPS
logP4.74ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)5.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.11 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity122.33 m3·mol-1ChemAxon
Polarizability45.89 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon