2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline

C20H20F2N4O2 — CID 68775324

IUPAC2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N)c2)n1
InChIInChI=1S/C20H20F2N4O2/c1-27-17-6-3-2-5-14(17)18-24-19(28-25-18)13-7-8-16(15(23)11-13)26-10-4-9-20(21,22)12-26/h2-3,5-8,11H,4,9-10,12,23H2,1H3
InChIKeyPUSPNPUHGKNNRG-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.23
Rot. Bonds4

About 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline

2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 68775324) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID68775324
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N)c2)n1
InChIInChI=1S/C20H20F2N4O2/c1-27-17-6-3-2-5-14(17)18-24-19(28-25-18)13-7-8-16(15(23)11-13)26-10-4-9-20(21,22)12-26/h2-3,5-8,11H,4,9-10,12,23H2,1H3
InChIKeyPUSPNPUHGKNNRG-UHFFFAOYSA-N
XLogP4.23
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 59606537
5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 87570178
5-[3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)aniline
CID 25255377
5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811619
5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256566
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 59606535
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846588
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 68775324) is 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N)c2)n1.
What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PUSPNPUHGKNNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-27-17-6-3-2-5-14(17)18-24-19(28-25-18)13-7-8-16(15(23)11-13)26-10-4-9-20(21,22)12-26/h2-3,5-8,11H,4,9-10,12,23H2,1H3.
What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 386.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 68775324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).