Basic information
- CAS
124750-95-4- Standard SMILES
CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1- InChIKey
RQGDXPDTZWGCQI-UHFFFAOYSA-N- Molecular formula
- C23H19F5N6O2
- Average molar mass
- 506.4 g/mol
- Monoisotopic mass
- 506.14896468
Overview
angiotensin I receptor antagonist
Names & identifiers
- Preferred name
- DuP 532
- IUPAC
- 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
- English name
- DuP 532
- Molecular formula
- C23H19F5N6O2
- Molecular weight
- 506.43
Names & synonyms
Dup-532124750-95-4Dup 5324BIT7V7BEO2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acidDTXSID00154476L-6944921H-Imidazole-5-carboxylic acid, 4-(pentafluoroethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-L-694,492RefChem:135999DTXCID5076967CHEMBL443269
Show more names
2-Propyl-4-(pentafluoroethyl)-1-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-imidazole-5-carboxylic acid1H-Imidazole-5-carboxylic acid, 4-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
1H-Imidazole-5-carboxylicacid,4-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acidRQGDXPDTZWGCQI-UHFFFAOYSA-Ndup532SCHEMBL62UNII-4BIT7V7BEOorb1700688SCHEMBL23861274
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 751
Physicochemical properties
- FDA UNII
- 4 BIT7V7BEO · 4BIT7V7BEO
Chemistry & industry
Applications
UsesDuP-532 is an angiotensin type 1 receptor antagonist with potential activity in the suppression of hypertension and heart failure. DuP-532 can react with a range of aryl and heteroaryl halides to form perfluoroalkyl(hetero)arenes in moderate to high yields. Computational studies of DuP-532 suggest that coordination of a second phenyl ring ligand may lower the energy barrier for decarboxylation of perfluorocarboxylates, thereby promoting the perfluoroalkylation reaction[1].
Suppliers5 total
江苏南创化学与生命健康研究院有限公司15720605021 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
南京鼎石生物技术有限公司13501719342 13501719342 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
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Compound notes
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