Metabolite DM-6705

Name

DM-6705

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Y569TM2AT2

CAS number

Not Available

Weight

Average: 465.473
Monoisotopic: 465.187540818

Chemical Formula

C₂₃H₂₆F₃N₃O₄

InChI Key

YDAIKJSLITWSBP-JOCHJYFZSA-N

InChI

InChI=1S/C23H26F3N3O4/c1-22(14-28-21(27)33-22)15-30-17-4-2-16(3-5-17)29-12-10-19(11-13-29)31-18-6-8-20(9-7-18)32-23(24,25)26/h2-9,19H,10-15H2,1H3,(H2,27,28)/t22-/m1/s1

IUPAC Name

(5R)-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine

SMILES

C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CN=C(N)O1

Reactions

Delamanid

DM-6705

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0010900000-46e8be3800b010dd4cbb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0422900000-dccf62a3ee12af27c6c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00rf-1194600000-434811108d75c5306310
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-1926800000-5e4e8153cc3bf38b5248
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-1039-2893300000-5ac834addccaea8477f0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-2269600000-20267eb172c66c352445

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.23729	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.59529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.37164	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00377 mg/mL	ALOGPS
logP	4.63	ALOGPS
logP	4.85	Chemaxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	19.23	Chemaxon
pKa (Strongest Basic)	7.48	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	78.54 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	111.81 m³·mol^-1	Chemaxon
Polarizability	46.03 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite DM-6705

Structure for DM-6705

Collision Cross Sections (CCS)