4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one

C16H8ClF3N4O3 — CID 122686838

IUPAC4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cc(F)c(F)c3nc(CO)[nH]c23)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8ClF3N4O3/c17-8-3-6(1-2-9(8)18)24-15(23-27-16(24)26)7-4-10(19)12(20)14-13(7)21-11(5-25)22-14/h1-4,25H,5H2,(H,21,22)
InChIKeyIIWBRDYMJHUQMB-UHFFFAOYSA-N
MW396.71 g/mol
LogP2.93
Rot. Bonds3

About 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 122686838) has the molecular formula C16H8ClF3N4O3 and a molecular weight of 396.71 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID122686838
Molecular FormulaC16H8ClF3N4O3
Molecular Weight396.71 g/mol
Exact Mass396.02
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cc(F)c(F)c3nc(CO)[nH]c23)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8ClF3N4O3/c17-8-3-6(1-2-9(8)18)24-15(23-27-16(24)26)7-4-10(19)12(20)14-13(7)21-11(5-25)22-14/h1-4,25H,5H2,(H,21,22)
InChIKeyIIWBRDYMJHUQMB-UHFFFAOYSA-N
XLogP2.93
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
CID 122687873
4-(3-chloro-4-fluorophenyl)-3-[4-(2-hydroxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 58941786
3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
CID 157434101
4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 143496412
4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139461582
4-(3-chloro-4-fluorophenyl)-3-(4-nitro-1,2,5-thiadiazol-3-yl)-1,2,4-oxadiazol-5-one
CID 139461492
tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate
CID 139507047
(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide
CID 160532486
2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate
CID 122687579
3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione
CID 159144317
4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
CID 66606395
3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
CID 66605856

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one (CID 122686838) is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2cc(F)c(F)c3nc(CO)[nH]c23)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is IIWBRDYMJHUQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N4O3/c17-8-3-6(1-2-9(8)18)24-15(23-27-16(24)26)7-4-10(19)12(20)14-13(7)21-11(5-25)22-14/h1-4,25H,5H2,(H,21,22).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 396.71 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 122686838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).