3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole

C16H21F2N3O — CID 120836490

IUPAC3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESFC1(F)CNC(c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1
InChIInChI=1S/C16H21F2N3O/c17-16(18)7-12(19-8-16)13-20-14(21-22-13)15-4-9-1-10(5-15)3-11(2-9)6-15/h9-12,19H,1-8H2
InChIKeyNSOQPFQMSDIFMB-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.21
Rot. Bonds2

About 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole

3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 120836490) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID120836490
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC Name3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESFC1(F)CNC(c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1
InChIInChI=1S/C16H21F2N3O/c17-16(18)7-12(19-8-16)13-20-14(21-22-13)15-4-9-1-10(5-15)3-11(2-9)6-15/h9-12,19H,1-8H2
InChIKeyNSOQPFQMSDIFMB-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole (CID 120836490) is 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole is FC1(F)CNC(c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1.
What is the InChIKey of 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is NSOQPFQMSDIFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O/c17-16(18)7-12(19-8-16)13-20-14(21-22-13)15-4-9-1-10(5-15)3-11(2-9)6-15/h9-12,19H,1-8H2.
What are the key properties of 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 309.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120836490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).