5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

C28H24F2N4O5 — CID 123460246

IUPAC5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCc1nc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(OC6COC(CO)C(O)C6)nc5c4F)cc3)cc2)no1
InChIInChI=1S/C28H24F2N4O5/c1-14-31-27(34-39-14)18-8-4-16(5-9-18)15-2-6-17(7-3-15)24-20(29)11-21-26(25(24)30)33-28(32-21)38-19-10-22(36)23(12-35)37-13-19/h2-9,11,19,22-23,35-36H,10,12-13H2,1H3,(H,32,33)
InChIKeyUZUUPFZYHVVCRS-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.42
Rot. Bonds6

About 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 123460246) has the molecular formula C28H24F2N4O5 and a molecular weight of 534.52 g/mol. Its IUPAC name is 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID123460246
Molecular FormulaC28H24F2N4O5
Molecular Weight534.52 g/mol
Exact Mass534.17
IUPAC Name5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCc1nc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(OC6COC(CO)C(O)C6)nc5c4F)cc3)cc2)no1
InChIInChI=1S/C28H24F2N4O5/c1-14-31-27(34-39-14)18-8-4-16(5-9-18)15-2-6-17(7-3-15)24-20(29)11-21-26(25(24)30)33-28(32-21)38-19-10-22(36)23(12-35)37-13-19/h2-9,11,19,22-23,35-36H,10,12-13H2,1H3,(H,32,33)
InChIKeyUZUUPFZYHVVCRS-UHFFFAOYSA-N
XLogP4.42
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 123460246) is 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is Cc1nc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(OC6COC(CO)C(O)C6)nc5c4F)cc3)cc2)no1.
What is the InChIKey of 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is UZUUPFZYHVVCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O5/c1-14-31-27(34-39-14)18-8-4-16(5-9-18)15-2-6-17(7-3-15)24-20(29)11-21-26(25(24)30)33-28(32-21)38-19-10-22(36)23(12-35)37-13-19/h2-9,11,19,22-23,35-36H,10,12-13H2,1H3,(H,32,33).
What are the key properties of 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 534.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-difluoro-5-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 123460246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).