N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine

C17H15F3IN5O — CID 10345414

IUPACN'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C17H15F3IN5O/c1-22-6-7-23-17-26-25-16(27-17)10-3-4-11(18)14(20)15(10)24-13-5-2-9(21)8-12(13)19/h2-5,8,22,24H,6-7H2,1H3,(H,23,26)
InChIKeyXDSPMYBIHWLNQD-UHFFFAOYSA-N
MW489.24 g/mol
LogP4.13
Rot. Bonds7

About N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine

N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine (PubChem CID 10345414) has the molecular formula C17H15F3IN5O and a molecular weight of 489.24 g/mol. Its IUPAC name is N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine
PubChem CID10345414
Molecular FormulaC17H15F3IN5O
Molecular Weight489.24 g/mol
Exact Mass489.03
IUPAC NameN'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C17H15F3IN5O/c1-22-6-7-23-17-26-25-16(27-17)10-3-4-11(18)14(20)15(10)24-13-5-2-9(21)8-12(13)19/h2-5,8,22,24H,6-7H2,1H3,(H,23,26)
InChIKeyXDSPMYBIHWLNQD-UHFFFAOYSA-N
XLogP4.13
TPSA75.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.24
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 5287529
N-(5-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
CID 25023709
5-(2-aminophenyl)-N-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 2732231
5-[2-[[3-(Trifluoromethyl)phenyl]amino]phenyl]-1,3,4-oxadiazol-2-amine
CID 14951345
5-[2-[[3-(Trifluoromethyl)phenyl]amino]phenyl]-1,3,4-oxadiazol-2-yl-cyanamide
CID 14951370
2-Fluoro-N-[4-(5-{[3-(4-fluoro-1-piperidinyl)propyl]amino}-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 24782303
2-fluoro-N-[3-fluoro-4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 24782802
2-fluoro-N-[4-[5-(4-piperidin-1-ylbutylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 24782805
2-fluoro-N-[4-[5-(4-pyrrolidin-1-ylbutylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 24783056
2-fluoro-N-[4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;hydrochloride
CID 24785596
2-fluoro-N-[4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 24785597
4-fluoro-N-[4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 24785600

Frequently Asked Questions

What is the IUPAC name of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine (CID 10345414) is N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine is CNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.
What is the InChIKey of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine?
The InChIKey is XDSPMYBIHWLNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3IN5O/c1-22-6-7-23-17-26-25-16(27-17)10-3-4-11(18)14(20)15(10)24-13-5-2-9(21)8-12(13)19/h2-5,8,22,24H,6-7H2,1H3,(H,23,26).
What are the key properties of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine?
N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine has a molecular weight of 489.24 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 10345414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).