Metabolite O-Desmethylvicriviroc
- Name
- O-Desmethylvicriviroc
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 519.6022
Monoisotopic: 519.282110036 - Chemical Formula
- C27H36F3N5O2
- InChI Key
- KKISTQPVRGXETN-MBSDFSHPSA-N
- InChI
- InChI=1S/C27H36F3N5O2/c1-18-15-34(13-14-35(18)23(16-36)21-5-7-22(8-6-21)27(28,29)30)26(4)9-11-33(12-10-26)25(37)24-19(2)31-17-32-20(24)3/h5-8,17-18,23,36H,9-16H2,1-4H3/t18-,23-/m0/s1
- IUPAC Name
- (2R)-2-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-ol
- SMILES
- C[C@H]1CN(CCN1[C@@H](CO)C1=CC=C(C=C1)C(F)(F)F)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C
- Reactions
- Vicriviroc O-Desmethylvicriviroc
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 211.58902 predictedDeepCCS 1.0 (2019) [M+H]+ 213.97507 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.88759 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9722887
- Predicted Properties
Property Value Source Water Solubility 0.046 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.15 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.01 Chemaxon pKa (Strongest Basic) 8.43 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.8 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 137.88 m3·mol-1 Chemaxon Polarizability 54.12 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