Metabolite N,N-Desalkylvicriviroc

Name

N,N-Desalkylvicriviroc

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 493.565
Monoisotopic: 493.266459972

Chemical Formula

C₂₅H₃₄F₃N₅O₂

InChI Key

VYTNUMGJUZTAEH-NRFANRHFSA-N

InChI

InChI=1S/C25H34F3N5O2/c1-17-22(18(2)31-16-30-17)23(34)33-13-9-24(3,10-14-33)32-12-11-29-21(15-35-4)19-5-7-20(8-6-19)25(26,27)28/h5-8,16,21,29,32H,9-15H2,1-4H3/t21-/m0/s1

IUPAC Name

1-(4,6-dimethylpyrimidine-5-carbonyl)-N-(2-{[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino}ethyl)-4-methylpiperidin-4-amine

SMILES

COC[C@H](NCCNC1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F

Reactions

Vicriviroc

N,N-Desalkylvicriviroc

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ikc-0130900000-1beb892abd9f2f3838f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01wu-0470900000-d14746a536aca0d7965e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-878d95442db4012e08f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001u-3531900000-f24e57304824d3716cda
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gw0-0891300000-8f27e8fdedc53b109d03
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-0790800000-c379afc32db9789b6ecb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.19298	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.58855	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.61406	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0105 mg/mL	ALOGPS
logP	1.95	ALOGPS
logP	1.79	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	9.72	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	79.38 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	129.6 m³·mol^-1	Chemaxon
Polarizability	51.18 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N,N-Desalkylvicriviroc

Structure for N,N-Desalkylvicriviroc

Collision Cross Sections (CCS)