2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile

C21H20FN5O — CID 123512177

IUPAC2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCNc1ccc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C21H20FN5O/c1-24-18-5-2-14(3-6-18)20-25-21(28-26-20)15-4-7-19(16(12-15)13-23)27-10-8-17(22)9-11-27/h2-7,12,17,24H,8-11H2,1H3
InChIKeyKHBQWBUMWLYASH-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.26
Rot. Bonds4

About 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile

2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 123512177) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID123512177
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCNc1ccc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C21H20FN5O/c1-24-18-5-2-14(3-6-18)20-25-21(28-26-20)15-4-7-19(16(12-15)13-23)27-10-8-17(22)9-11-27/h2-7,12,17,24H,8-11H2,1H3
InChIKeyKHBQWBUMWLYASH-UHFFFAOYSA-N
XLogP4.26
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile with MolForge

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Related Compounds

CID 123195525
CID 123195525
N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 175265204
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 44560734
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 46829675
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118978975
2-[(3R)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979500
5-fluoro-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]benzonitrile
CID 71924088
CID 172975787
CID 172975787
1-[2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]piperidin-4-amine
CID 166360940
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 123289838

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 123512177) is 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile is CNc1ccc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)cc1.
What is the InChIKey of 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is KHBQWBUMWLYASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-24-18-5-2-14(3-6-18)20-25-21(28-26-20)15-4-7-19(16(12-15)13-23)27-10-8-17(22)9-11-27/h2-7,12,17,24H,8-11H2,1H3.
What are the key properties of 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 377.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropiperidin-1-yl)-5-[3-[4-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 123512177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).