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

C23H22FN3O4 — CID 91916658

IUPACmethyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)c1
InChIInChI=1S/C23H22FN3O4/c1-30-23(29)18-4-2-3-17(14-18)22(28)27-11-9-15(10-12-27)13-20-25-21(26-31-20)16-5-7-19(24)8-6-16/h2-8,14-15H,9-13H2,1H3
InChIKeyVTLPDIZYDLKEKJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.76
Rot. Bonds5

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

methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate (PubChem CID 91916658) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate
PubChem CID91916658
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Namemethyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)c1
InChIInChI=1S/C23H22FN3O4/c1-30-23(29)18-4-2-3-17(14-18)22(28)27-11-9-15(10-12-27)13-20-25-21(26-31-20)16-5-7-19(24)8-6-16/h2-8,14-15H,9-13H2,1H3
InChIKeyVTLPDIZYDLKEKJ-UHFFFAOYSA-N
XLogP3.76
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ataluren
CID 11219835
Methyl 3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoate
CID 11208732
{3-[3-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-m-tolyl-methanone
CID 3225896
AC3056
CID 53429625
ethyl 3-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)benzoate
CID 16748681
1-(3-Fluorobenzoyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
CID 91809759
1-(2,5-Difluorobenzoyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
CID 91809836
4-{[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]methyl}-1-[4-(propan-2-YL)benzoyl]piperidine
CID 91906442
1-(3-Fluoro-4-methoxybenzoyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-YL)methyl]piperidine
CID 91906475
6-(3,5-Difluorophenyl)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 24830125
US11306078, Example BB 1.18c
CID 164607351
1-(3,5-Difluorobenzoyl)-4-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-YL]methyl}piperidine
CID 91906443

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate (CID 91916658) is methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)c1.
What is the InChIKey of methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate?
The InChIKey is VTLPDIZYDLKEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-30-23(29)18-4-2-3-17(14-18)22(28)27-11-9-15(10-12-27)13-20-25-21(26-31-20)16-5-7-19(24)8-6-16/h2-8,14-15H,9-13H2,1H3.
What are the key properties of methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate?
methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate has a molecular weight of 423.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 91916658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).