methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate

C22H26F2N4O4 — CID 164607351

IUPACmethyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)C1CN(C2CCCCC2)CCC1NC(=O)c1noc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C22H26F2N4O4/c1-31-22(30)15-12-28(14-5-3-2-4-6-14)10-9-18(15)25-20(29)19-26-21(32-27-19)13-7-8-16(23)17(24)11-13/h7-8,11,14-15,18H,2-6,9-10,12H2,1H3,(H,25,29)
InChIKeyIUYXOPDLWQSCJF-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.94
Rot. Bonds5

About methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate

methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate (PubChem CID 164607351) has the molecular formula C22H26F2N4O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate
PubChem CID164607351
Molecular FormulaC22H26F2N4O4
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Namemethyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)C1CN(C2CCCCC2)CCC1NC(=O)c1noc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C22H26F2N4O4/c1-31-22(30)15-12-28(14-5-3-2-4-6-14)10-9-18(15)25-20(29)19-26-21(32-27-19)13-7-8-16(23)17(24)11-13/h7-8,11,14-15,18H,2-6,9-10,12H2,1H3,(H,25,29)
InChIKeyIUYXOPDLWQSCJF-UHFFFAOYSA-N
XLogP2.94
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate?
The IUPAC name of methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate (CID 164607351) is methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate is COC(=O)C1CN(C2CCCCC2)CCC1NC(=O)c1noc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate?
The InChIKey is IUYXOPDLWQSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O4/c1-31-22(30)15-12-28(14-5-3-2-4-6-14)10-9-18(15)25-20(29)19-26-21(32-27-19)13-7-8-16(23)17(24)11-13/h7-8,11,14-15,18H,2-6,9-10,12H2,1H3,(H,25,29).
What are the key properties of methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate?
methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate has a molecular weight of 448.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclohexyl-4-[[5-(3,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylate is sourced from PubChem (CID 164607351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).