5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one

C16H10F2IN5O2 — CID 58781143

IUPAC5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(-c3n[nH]c(=O)o3)cc21
InChIInChI=1S/C16H10F2IN5O2/c1-24-6-20-14-11(24)5-8(15-22-23-16(25)26-15)13(12(14)18)21-10-3-2-7(19)4-9(10)17/h2-6,21H,1H3,(H,23,25)
InChIKeyCDONIQKQZTXMNA-UHFFFAOYSA-N
MW469.19 g/mol
LogP3.54
Rot. Bonds3

About 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one

5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 58781143) has the molecular formula C16H10F2IN5O2 and a molecular weight of 469.19 g/mol. Its IUPAC name is 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID58781143
Molecular FormulaC16H10F2IN5O2
Molecular Weight469.19 g/mol
Exact Mass468.98
IUPAC Name5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(-c3n[nH]c(=O)o3)cc21
InChIInChI=1S/C16H10F2IN5O2/c1-24-6-20-14-11(24)5-8(15-22-23-16(25)26-15)13(12(14)18)21-10-3-2-7(19)4-9(10)17/h2-6,21H,1H3,(H,23,25)
InChIKeyCDONIQKQZTXMNA-UHFFFAOYSA-N
XLogP3.54
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.19
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
CID 18614601
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 25160469
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
CID 58781116
N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
CID 58781090
5-[6-(2,4-dimethylanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
CID 142991697
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
CID 58781136
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
4-(5-amino-1,3,4-oxadiazol-2-yl)-3-(2-fluoro-4-iodoanilino)-1H-pyridin-2-one
CID 140520700
N-(4-bromo-2-fluorophenyl)-4-fluoro-1-methylbenzimidazol-5-amine
CID 141356977
4-(2-fluoro-4-iodoanilino)-1,3,5-trimethylpyridin-2-one
CID 122606005
ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 142991585

Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one (CID 58781143) is 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one is Cn1cnc2c(F)c(Nc3ccc(I)cc3F)c(-c3n[nH]c(=O)o3)cc21.
What is the InChIKey of 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is CDONIQKQZTXMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2IN5O2/c1-24-6-20-14-11(24)5-8(15-22-23-16(25)26-15)13(12(14)18)21-10-3-2-7(19)4-9(10)17/h2-6,21H,1H3,(H,23,25).
What are the key properties of 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 469.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 58781143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).