Metabolite Vicriviroc hydroxylamine

Name

Vicriviroc hydroxylamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 551.6441
Monoisotopic: 551.308324786

Chemical Formula

C₂₈H₄₀F₃N₅O₃

InChI Key

CKBGTTZQHDIDOD-YZARGUDJSA-N

InChI

InChI=1S/C28H40F3N5O3/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/h6-9,18-19,21,24,38H,10-17H2,1-5H3/t19-,21?,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-dimethyl-1,6-dihydropyrimidin-1-ol

SMILES

COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN(O)C1C)C1=CC=C(C=C1)C(F)(F)F

Reactions

Vicriviroc

Vicriviroc hydroxylamine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0udr-2564090000-f59bdbbbf7a2bb2e3795
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0000090000-d0373e4d2103c6be9e32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000190000-75dcfdbc9747937e99b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0110090000-29eeee51113623ed9e38
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1004890000-d49208959da083582b17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0743290000-158ace91293c8929121b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ugi-0202490000-1d64024cc119de5cb2d5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	224.74455	predicted	DeepCCS 1.0 (2019)
[M+H]+	226.9143	predicted	DeepCCS 1.0 (2019)
[M+Na]+	232.82683	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0253 mg/mL	ALOGPS
logP	3.22	ALOGPS
logP	2.26	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.64	Chemaxon
pKa (Strongest Basic)	8.52	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	71.85 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	146.18 m³·mol^-1	Chemaxon
Polarizability	57.9 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

Metabolite Vicriviroc hydroxylamine

Structure for Vicriviroc hydroxylamine

Collision Cross Sections (CCS)