Metabolite DM-6704

Name
DM-6704
Description
Not Available
Structure
Synonyms
Not Available
UNII
4EV9N84AXS
CAS number
Not Available
Weight
Average: 466.457
Monoisotopic: 466.171556402
Chemical Formula
C23H25F3N2O5
InChI Key
YWUUOWBFZQTMER-JOCHJYFZSA-N
InChI
InChI=1S/C23H25F3N2O5/c1-22(14-27-21(29)33-22)15-30-17-4-2-16(3-5-17)28-12-10-19(11-13-28)31-18-6-8-20(9-7-18)32-23(24,25)26/h2-9,19H,10-15H2,1H3,(H,27,29)/t22-/m1/s1
IUPAC Name
(5R)-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidin-2-one
SMILES
C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CNC(=O)O1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-0001900000-50f20b57aa5209141427
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0109100000-160c1d2dcefb1aa8720b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-5429200000-4b1723ff455b05a77c47
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0339700000-2eb95991cf632e234e4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0269300000-f636ada947fba1f75010
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-2957400000-ce9a101486c229b91294
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.31783
predicted
DeepCCS 1.0 (2019)
[M+H]+200.67583
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.55145
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00608 mg/mLALOGPS
logP4.56ALOGPS
logP4.82Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.71Chemaxon
pKa (Strongest Basic)5.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.26 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity109.36 m3·mol-1Chemaxon
Polarizability45.37 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon