3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile

C18H13F3N4O — CID 133465072

IUPAC3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCCCc2nc(-c3ccc(F)cc3)no2)c(F)c1
InChIInChI=1S/C18H13F3N4O/c19-13-5-3-12(4-6-13)18-24-16(26-25-18)2-1-7-23-17-14(20)8-11(10-22)9-15(17)21/h3-6,8-9,23H,1-2,7H2
InChIKeyGLVOTWDLUWXTRR-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.07
Rot. Bonds6

About 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile

3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile (PubChem CID 133465072) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile
PubChem CID133465072
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCCCc2nc(-c3ccc(F)cc3)no2)c(F)c1
InChIInChI=1S/C18H13F3N4O/c19-13-5-3-12(4-6-13)18-24-16(26-25-18)2-1-7-23-17-14(20)8-11(10-22)9-15(17)21/h3-6,8-9,23H,1-2,7H2
InChIKeyGLVOTWDLUWXTRR-UHFFFAOYSA-N
XLogP4.07
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridine-3-carbonitrile
CID 133465110
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133465065
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylpyrimidin-2-amine
CID 133464996
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-methylpyrimidin-2-amine
CID 133465113
5-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-methylpyridin-2-amine
CID 133465031
3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine
CID 133465155
4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 133465070
6-chloro-3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridazine-4-carboxamide
CID 133465063
2-ethyl-5-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-4-carbonitrile
CID 51699869
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 133465033
5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65285630
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43658638

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile (CID 133465072) is 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile is N#Cc1cc(F)c(NCCCc2nc(-c3ccc(F)cc3)no2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile?
The InChIKey is GLVOTWDLUWXTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c19-13-5-3-12(4-6-13)18-24-16(26-25-18)2-1-7-23-17-14(20)8-11(10-22)9-15(17)21/h3-6,8-9,23H,1-2,7H2.
What are the key properties of 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile?
3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile has a molecular weight of 358.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile is sourced from PubChem (CID 133465072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).