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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-1894530000-2d9e49a5470592cd15a1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000090000-ddcd7b1cf6de3ff934ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0010590000-b4bdca1c5127a39a553f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fl0-0012190000-37b9446d7125c5a37e5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-015i-0103940000-f0255b30a9ee934dde3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-059f-3911220000-ab1ec4e100144bdf8ba9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0446930000-02d9da893a2abad59d88
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-211.58902
predicted
DeepCCS 1.0 (2019)
[M+H]+213.97507
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.88759
predicted
DeepCCS 1.0 (2019)
ChemSpider
9722887
Predicted Properties
PropertyValueSource
Water Solubility0.046 mg/mLALOGPS
logP2.59ALOGPS
logP2.15Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)15.01Chemaxon
pKa (Strongest Basic)8.43Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.8 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity137.88 m3·mol-1Chemaxon
Polarizability54.12 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon