Metabolite Vicriviroc N-oxide
- Name
- Vicriviroc N-oxide
- Description
- Not Available
- Structure
Structure for Vicriviroc N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 549.6282
Monoisotopic: 549.292674722 - Chemical Formula
- C28H38F3N5O3
- InChI Key
- FJGWJMSLTFKZKY-CYFREDJKSA-N
- InChI
- InChI=1S/C28H38F3N5O3/c1-19-16-34(14-15-35(19)24(17-39-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-33(13-11-27)26(37)25-20(2)32-18-36(38)21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
- IUPAC Name
- 5-{4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidin-1-ium-1-olate
- SMILES
- COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)[N+]([O-])=CN=C1C)C1=CC=C(C=C1)C(F)(F)F
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ue9-2766090000-089a29038dc2b488cd34 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 211.01836 predictedDeepCCS 1.0 (2019) [M+H]+ 213.58018 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.72473 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9752329
- Predicted Properties
Property Value Source Water Solubility 0.0257 mg/mL ALOGPS logP 2.28 ALOGPS logP 1.53 Chemaxon logS -4.3 ALOGPS pKa (Strongest Basic) 8.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 75.85 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 145.57 m3·mol-1 Chemaxon Polarizability 57.42 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon