6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile

C22H22F3N5O — CID 10025638

IUPAC6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile
SMILESCCc1ccc(Nc2c(-c3nnc(NCCCCCC#N)o3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H22F3N5O/c1-2-14-7-10-18(17(24)13-14)28-20-15(8-9-16(23)19(20)25)21-29-30-22(31-21)27-12-6-4-3-5-11-26/h7-10,13,28H,2-6,12H2,1H3,(H,27,30)
InChIKeyOAPAMSHYKVVXCR-UHFFFAOYSA-N
MW429.45 g/mol
LogP5.96
Rot. Bonds10

About 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile

6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile (PubChem CID 10025638) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile.

Molecular Properties

Compound Name6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile
PubChem CID10025638
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile
SMILESCCc1ccc(Nc2c(-c3nnc(NCCCCCC#N)o3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H22F3N5O/c1-2-14-7-10-18(17(24)13-14)28-20-15(8-9-16(23)19(20)25)21-29-30-22(31-21)27-12-6-4-3-5-11-26/h7-10,13,28H,2-6,12H2,1H3,(H,27,30)
InChIKeyOAPAMSHYKVVXCR-UHFFFAOYSA-N
XLogP5.96
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 59981007
N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide
CID 167239585
3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid
CID 10323837
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine
CID 10325075
6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline
CID 59980991
deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine
CID 161004349
N,N-diethyl-1-[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]piperidine-3-carboxamide
CID 10481129
N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 59981008
tert-butyl N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-N-methylcarbamate;N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylethane-1,2-diamine;methanol;hydrochloride
CID 159374607
5-(2,4-difluoroanilino)pentanenitrile
CID 60679330
5-(4-cyanobutylamino)-2-fluorobenzonitrile
CID 62316279
3,4-difluoro-2-(2-fluoro-4-propylanilino)benzamide
CID 163632738

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile?
The IUPAC name of 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile (CID 10025638) is 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile.
What is the SMILES notation for 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile?
The canonical SMILES for 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile is CCc1ccc(Nc2c(-c3nnc(NCCCCCC#N)o3)ccc(F)c2F)c(F)c1.
What is the InChIKey of 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile?
The InChIKey is OAPAMSHYKVVXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-2-14-7-10-18(17(24)13-14)28-20-15(8-9-16(23)19(20)25)21-29-30-22(31-21)27-12-6-4-3-5-11-26/h7-10,13,28H,2-6,12H2,1H3,(H,27,30).
What are the key properties of 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile?
6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile has a molecular weight of 429.45 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-1,3,4-oxadiazol-2-yl]amino]hexanenitrile is sourced from PubChem (CID 10025638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).