Metabolite SCH 57871

Name

SCH 57871

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9D3ASE5ZPY

CAS number

Not Available

Weight

Average: 407.417
Monoisotopic: 407.133299802

Chemical Formula

C₂₄H₁₉F₂NO₃

InChI Key

UEPZDXMEEKCJSP-FYYLOGMGSA-N

InChI

InChI=1S/C24H19F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21,23,28H,13-14H2/t21-,23-/m1/s1

IUPAC Name

(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one

SMILES

OC1=CC=C(C=C1)[C@@H]1[C@@H](CCC(=O)C2=CC=C(F)C=C2)C(=O)N1C1=CC=C(F)C=C1

Reactions

Ezetimibe

SCH 57871
- SCH 57871
  
  SCH 57871-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0020900000-804ea87f0723b21fac0b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0509700000-f911d73fc0dcf57d07cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0926300000-6bf9bfbeb17eafba771d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053i-2389400000-44a0a56cdcfd1cebc761
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1962000000-3885c4ecb3d9e13c8b6a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-4923100000-7c66d0a005ec8b2ebdfb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.57501	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.97058	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.8831	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 7977256
ChEMBL: CHEMBL174491
ZINC: ZINC000022059275

Predicted Properties

Property	Value	Source
Water Solubility	0.00386 mg/mL	ALOGPS
logP	4.38	ALOGPS
logP	4.65	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.48	Chemaxon
pKa (Strongest Basic)	-4.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	57.61 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	108.13 m³·mol^-1	Chemaxon
Polarizability	40.5 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 SCH 57871

Structure for SCH 57871

Collision Cross Sections (CCS)