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
- Netupitant Desmethyl Netupitant
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.5337 predictedDeepCCS 1.0 (2019) [M+H]+ 219.55016 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.46266 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8091566
- ZINC
- ZINC000001549226
- Predicted Properties
Property Value Source Water Solubility 0.00165 mg/mL ALOGPS logP 4.73 ALOGPS logP 6.87 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) 8.79 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.47 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 143.3 m3·mol-1 Chemaxon Polarizability 53.7 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