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1133712-26-1 molecular structure
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4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl](2H4)phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 176840
Molecular Formular: C37H42F2N8O4
Molecular Mass: 700.7773864
Monoisotopic Mass: 700.3297083
SMILES and InChIs

SMILES:
c1c(ccc(c1)n1c(=O)n(nc1)[C@H]([C@@H](O)C)CC)N1CCN(CC1)c1ccc(cc1)OC[C@H]1C[C@](OC1)(Cn1ncnc1)c1c(cc(cc1)F)F
Canonical SMILES:
CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](O)C
InChI:
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
InChIKey:
RAGOYPUPXAKGKH-XAKZXMRKSA-N

Cite this record

CBID:176840 http://www.chembase.cn/molecule-176840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl](2H4)phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
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](2H4)phenyl}-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Synonyms
2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol-d4
Noxafil-d4
Sch 56592-d4
Posaconazole-d4
CAS Number
1133712-26-1
PubChem SID
164232750
PubChem CID
25241315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P689602 external link Add to cart
PubChem 25241315 external link
Data Source Data ID Price
TRC
P689602 external link Add to cart Please log in.
Data Source Data ID
PubChem 25241315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.826501  H Acceptors
H Donor LogD (pH = 5.5) 5.394681 
LogD (pH = 7.4) 5.4060388  Log P 5.406185 
Molar Refractivity 200.7058 cm3 Polarizability 70.8201 Å3
Polar Surface Area 111.79 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
164-167°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P689602 external link
Orally active labelled triazole antifungal.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cacciapuoti, A., et al.: Antimicrob. Agents Chemother., 44, 2017 (2000)
  • • Herbrecht, R., et al.: Int. J. Clin. Pract., 58, 612 (2000)
  • • Panackal, A., et al.: J. Clin. Microbiol., 44, 1740 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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