4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one

C17H11ClF2N4O3 — CID 122687873

IUPAC4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2c(F)ccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2[nH]1
InChIInChI=1S/C17H11ClF2N4O3/c1-26-7-13-21-14-9(3-5-12(20)15(14)22-13)16-23-27-17(25)24(16)8-2-4-11(19)10(18)6-8/h2-6H,7H2,1H3,(H,21,22)
InChIKeyJPJWHLDCHJOASA-UHFFFAOYSA-N
MW392.75 g/mol
LogP3.45
Rot. Bonds4

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

4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 122687873) has the molecular formula C17H11ClF2N4O3 and a molecular weight of 392.75 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID122687873
Molecular FormulaC17H11ClF2N4O3
Molecular Weight392.75 g/mol
Exact Mass392.05
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2c(F)ccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2[nH]1
InChIInChI=1S/C17H11ClF2N4O3/c1-26-7-13-21-14-9(3-5-12(20)15(14)22-13)16-23-27-17(25)24(16)8-2-4-11(19)10(18)6-8/h2-6H,7H2,1H3,(H,21,22)
InChIKeyJPJWHLDCHJOASA-UHFFFAOYSA-N
XLogP3.45
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one
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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
(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
4-(3-chloro-4-fluorophenyl)-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 136769988
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
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-chloro-2-fluorophenyl)-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 136955655
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
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-[[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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one (CID 122687873) is 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one is COCc1nc2c(F)ccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2[nH]1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is JPJWHLDCHJOASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O3/c1-26-7-13-21-14-9(3-5-12(20)15(14)22-13)16-23-27-17(25)24(16)8-2-4-11(19)10(18)6-8/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 392.75 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-benzimidazol-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 122687873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).