Metabolite Desmethyl Netupitant

Name
Desmethyl Netupitant
Description
Not Available
Structure
Synonyms
Not Available
UNII
B4FE9RD2SF
CAS number
Not Available
Weight
Average: 564.576
Monoisotopic: 564.23238058
Chemical Formula
C29H30F6N4O
InChI Key
SRVSDBHUBFLSFE-UHFFFAOYSA-N
InChI
InChI=1S/C29H30F6N4O/c1-18-7-5-6-8-22(18)23-16-25(39-11-9-36-10-12-39)37-17-24(23)38(4)26(40)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17,36H,9-12H2,1-4H3
IUPAC Name
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(piperazin-1-yl)pyridin-3-yl]propanamide
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)N1CCNCC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0001090000-54efc31a19f29b691486
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0031090000-f2746b216c67caca9dcb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000090000-ec0a448e7f4383e9b245
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0api-1196070000-a3506f82d186e02cd458
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2020090000-88bea276703be70a5f8f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5a-0230290000-218601dbbbabdbd8654f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.5337
predicted
DeepCCS 1.0 (2019)
[M+H]+219.55016
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.46266
predicted
DeepCCS 1.0 (2019)
ChemSpider
8091566
ZINC
ZINC000001549226
Predicted Properties
PropertyValueSource
Water Solubility0.00165 mg/mLALOGPS
logP4.73ALOGPS
logP6.87Chemaxon
logS-5.5ALOGPS
pKa (Strongest Basic)8.79Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area48.47 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity143.3 m3·mol-1Chemaxon
Polarizability53.7 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon