methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate

C22H20FN3O4 — CID 46115400

IUPACmethyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3nc(-c4ccccc4F)no3)CC2)cc1
InChIInChI=1S/C22H20FN3O4/c1-29-22(28)16-8-6-15(7-9-16)21(27)26-12-10-14(11-13-26)20-24-19(25-30-20)17-4-2-3-5-18(17)23/h2-9,14H,10-13H2,1H3
InChIKeyRTSFTHCHXINTHA-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate

methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate (PubChem CID 46115400) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate
PubChem CID46115400
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Namemethyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3nc(-c4ccccc4F)no3)CC2)cc1
InChIInChI=1S/C22H20FN3O4/c1-29-22(28)16-8-6-15(7-9-16)21(27)26-12-10-14(11-13-26)20-24-19(25-30-20)17-4-2-3-5-18(17)23/h2-9,14H,10-13H2,1H3
InChIKeyRTSFTHCHXINTHA-UHFFFAOYSA-N
XLogP3.68
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 99963249
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 68930683
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
(4-methoxyphenyl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096558
methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 90539808
4-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]benzoic acid
CID 167763221
1-[4-[3-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 136531424
4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 62716116
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 4668115
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-phenylphenyl)methanone
CID 121096603
[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 47061060
(3-methyl-1,2-oxazol-5-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate (CID 46115400) is methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(c3nc(-c4ccccc4F)no3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is RTSFTHCHXINTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-29-22(28)16-8-6-15(7-9-16)21(27)26-12-10-14(11-13-26)20-24-19(25-30-20)17-4-2-3-5-18(17)23/h2-9,14H,10-13H2,1H3.
What are the key properties of methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 409.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 46115400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).