methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate

C22H22FN3O3 — CID 67528201

IUPACmethyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc(N4CCCCC4)c(C)c3)n2)cc1F
InChIInChI=1S/C22H22FN3O3/c1-14-12-16(7-9-19(14)26-10-4-3-5-11-26)21-24-20(25-29-21)15-6-8-17(18(23)13-15)22(27)28-2/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyUGPJRHWBKGXTRB-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.63
Rot. Bonds4

About methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 67528201) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID67528201
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namemethyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc(N4CCCCC4)c(C)c3)n2)cc1F
InChIInChI=1S/C22H22FN3O3/c1-14-12-16(7-9-19(14)26-10-4-3-5-11-26)21-24-20(25-29-21)15-6-8-17(18(23)13-15)22(27)28-2/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyUGPJRHWBKGXTRB-UHFFFAOYSA-N
XLogP4.63
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 172533149
methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 67528801
methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 86645653
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495767
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
2-fluoro-4-[5-(3-methyl-4-morpholin-4-ylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 142703560
methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 67528999
5-(3,4-difluorophenyl)-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole
CID 99033707
methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate
CID 118256393
2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495794
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 67528201) is methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3ccc(N4CCCCC4)c(C)c3)n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is UGPJRHWBKGXTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-12-16(7-9-19(14)26-10-4-3-5-11-26)21-24-20(25-29-21)15-6-8-17(18(23)13-15)22(27)28-2/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 395.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 67528201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).