Metabolite N-oxide Netupitant

Name

N-oxide Netupitant

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 593.614
Monoisotopic: 593.247696293

Chemical Formula

C₃₁H₃₃F₆N₃O₂

InChI Key

GMWVPBPDWXVQEG-UHFFFAOYSA-N

InChI

InChI=1S/C31H33F6N3O2/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-29(4,42)11-13-40)38-18-25(24)39(5)27(41)28(2,3)20-14-21(30(32,33)34)16-22(15-20)31(35,36)37/h6-9,14-18,42H,10-13H2,1-5H3

IUPAC Name

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide

SMILES

CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCC(C)(O)CC1

Reactions

Netupitant

N-oxide Netupitant

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0000090000-66a17872117e45b5169e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0000090000-9df15a24970424ce7b6a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0012090000-d2f4537a71264ead4eef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mo-3000090000-64d2ad844e65e19f4383
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abl-0158290000-2a44e8826dba6247a7e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-022a-0750190000-ee0168b1c2c14dfb1a79

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.05727	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.95268	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.62823	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00154 mg/mL	ALOGPS
logP	5.6	ALOGPS
logP	7.01	Chemaxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.98	Chemaxon
pKa (Strongest Basic)	5.78	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	56.67 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	150.91 m³·mol^-1	Chemaxon
Polarizability	57.17 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-oxide Netupitant

Structure for N-oxide Netupitant

Collision Cross Sections (CCS)