Metabolite DM-6706

Name

DM-6706

Description

Not Available

Structure

Similar Structures

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

Delamanid

DM-6705

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01c0-0000900000-6b4ccb6d273bfb50ad8f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1003900000-dd2191130da1086a9bbd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kv-0285900000-464935cc3f63ac6f1791
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-5009200000-ed3abca942805cb90555
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02hc-4967800000-205d80ea59c1360ea93e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-1549400000-f6cbaff142cdcb45d9e7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.39699	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.75499	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.84814	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00996 mg/mL	ALOGPS
logP	3.88	ALOGPS
logP	3.35	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.85	Chemaxon
pKa (Strongest Basic)	5.51	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	106.28 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	114.68 m³·mol^-1	Chemaxon
Polarizability	47.75 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite DM-6706

Structure for DM-6706

Collision Cross Sections (CCS)