5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile

C22H21FN4O2 — CID 175265204

IUPAC5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
SMILESCOc1cc(-c2noc(-c3ccc(N4CCCCC4C)c(C#N)c3)n2)ccc1F
InChIInChI=1S/C22H21FN4O2/c1-14-5-3-4-10-27(14)19-9-7-16(11-17(19)13-24)22-25-21(26-29-22)15-6-8-18(23)20(12-15)28-2/h6-9,11-12,14H,3-5,10H2,1-2H3
InChIKeyOKCHGUBORMHCHD-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.80
Rot. Bonds4

About 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile

5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile (PubChem CID 175265204) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
PubChem CID175265204
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
SMILESCOc1cc(-c2noc(-c3ccc(N4CCCCC4C)c(C#N)c3)n2)ccc1F
InChIInChI=1S/C22H21FN4O2/c1-14-5-3-4-10-27(14)19-9-7-16(11-17(19)13-24)22-25-21(26-29-22)15-6-8-18(23)20(12-15)28-2/h6-9,11-12,14H,3-5,10H2,1-2H3
InChIKeyOKCHGUBORMHCHD-UHFFFAOYSA-N
XLogP4.80
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile (CID 175265204) is 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile is COc1cc(-c2noc(-c3ccc(N4CCCCC4C)c(C#N)c3)n2)ccc1F.
What is the InChIKey of 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
The InChIKey is OKCHGUBORMHCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-5-3-4-10-27(14)19-9-7-16(11-17(19)13-24)22-25-21(26-29-22)15-6-8-18(23)20(12-15)28-2/h6-9,11-12,14H,3-5,10H2,1-2H3.
What are the key properties of 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile?
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile has a molecular weight of 392.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 175265204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).