Products 213381-13-6

CAS 213381-13-6 is the registry number for Posaconazole Impurity 245. Offered by: Chemat Brand. Available pack sizes: on request.

Posaconazole Impurity 245
Chemat Brand
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  • Variants: 1
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Structural formula: {0} (CAS {1})

4-[4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (CAS 213381-13-6) is a chemical compound with the molecular formula C44H48F2N8O4 and a molecular weight of 790.9 g/mol. IUPAC name: 4-[4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one. InChIKey: XZBSQKGAKKWACB-IGGHFSMRSA-N.

Identity
Molecular formulaC44H48F2N8O4
Molecular weight790.9 g/mol
IUPAC name4-[4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
InChIKeyXZBSQKGAKKWACB-IGGHFSMRSA-N
SMILESCC[C@@H]([C@H](C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)OC[C@@H]6C[C@](OC6)(CN7C=NC=N7)C8=C(C=C(C=C8)F)F

Computed by PubChem (NCBI)

Related forms of this compound
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one C44H48F2N8O4
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3R)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one C44H48F2N8O4
2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one C44H48F2N8O4