Metabolite Vicriviroc carboxylic acid

Name

Vicriviroc carboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 533.5858
Monoisotopic: 533.261374594

Chemical Formula

C₂₇H₃₄F₃N₅O₃

InChI Key

MBIPBXMGYUYGFC-NVHKAFQKSA-N

InChI

InChI=1S/C27H34F3N5O3/c1-17-15-34(13-14-35(17)23(25(37)38)20-5-7-21(8-6-20)27(28,29)30)26(4)9-11-33(12-10-26)24(36)22-18(2)31-16-32-19(22)3/h5-8,16-17,23H,9-15H2,1-4H3,(H,37,38)/t17-,23?/m0/s1

IUPAC Name

2-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

SMILES

C[C@H]1CN(CCN1C(C(O)=O)C1=CC=C(C=C1)C(F)(F)F)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C

Reactions

Vicriviroc

Vicriviroc carboxylic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-1696440000-8211ea8ca5f627ee3294
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000190000-43b81275b7eb0a0deaf7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-0000890000-a72bedac6c12f78617ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0000590000-461a65572d342fe2d729
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-0100910000-853ab92361582e0c337f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-1911420000-3807d084a933e78d59fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0awc-1668980000-8c8d57949421b5b2b8b1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	214.61504	predicted	DeepCCS 1.0 (2019)
[M+H]+	216.99667	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.9092	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.051 mg/mL	ALOGPS
logP	2.76	ALOGPS
logP	-0.24	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.33	Chemaxon
pKa (Strongest Basic)	8.34	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	89.87 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	137.75 m³·mol^-1	Chemaxon
Polarizability	54.18 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 carboxylic acid

Structure for Vicriviroc carboxylic acid

Collision Cross Sections (CCS)