2-({[(2R,4S,5R)-5-{2-Methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}carbamoyl)benzoic acid

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Systematic / IUPAC Name: 2-[[(2R,4S,5R)-5-[2-Methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid

ID: Reference9274

Other Names: Benzoic acid, 2-[[[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]carbonyl]-;
NAT13-368878

Formula: C28H27F3N4O3

Spectral Data

2-({[(2R,4S,5R)-5-{2-Methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}carbamoyl)benzoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 1139
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 1/14/2020 10:41:20 AM
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Identificators

InChI InChI=1S/C28H27F3N4O3/c1-16-33-24(17-6-8-19(9-7-17)28(29,30)31)13-25(34-16)23-15-35-11-10-18(23)12-20(35)14-32-26(36)21-4-2-3-5-22(21)27(37)38/h2-9,13,18,20,23H,10-12,14-15H2,1H3,(H,32,36)(H,37,38)/t18-,20+,23-/m0/s1
InChI Key ZQEVVJSGKVZKPO-NOXFTYBFSA-N
Canonical SMILES CC1=NC(=CC(=N1)C2CN3CCC2CC3CNC(=O)C4=CC=CC=C4C(=O)O)C5=CC=C(C=C5)C(F)(F)F
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Other Names Benzoic acid, 2-[[[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]carbonyl]-;
NAT13-368878

In Other Databases

PubChem 40777145
ChemSpider 21382085