3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole

C18H21F2N3O — CID 173108613

IUPAC3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCC(F)(F)c1ccc(C2CNCC(c3nc(C4CC4)no3)C2)cc1
InChIInChI=1S/C18H21F2N3O/c1-18(19,20)15-6-4-11(5-7-15)13-8-14(10-21-9-13)17-22-16(23-24-17)12-2-3-12/h4-7,12-14,21H,2-3,8-10H2,1H3
InChIKeyCMZRVKZRWOCNIS-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.92
Rot. Bonds4

About 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole

3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 173108613) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID173108613
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCC(F)(F)c1ccc(C2CNCC(c3nc(C4CC4)no3)C2)cc1
InChIInChI=1S/C18H21F2N3O/c1-18(19,20)15-6-4-11(5-7-15)13-8-14(10-21-9-13)17-22-16(23-24-17)12-2-3-12/h4-7,12-14,21H,2-3,8-10H2,1H3
InChIKeyCMZRVKZRWOCNIS-UHFFFAOYSA-N
XLogP3.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole (CID 173108613) is 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole is CC(F)(F)c1ccc(C2CNCC(c3nc(C4CC4)no3)C2)cc1.
What is the InChIKey of 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is CMZRVKZRWOCNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-18(19,20)15-6-4-11(5-7-15)13-8-14(10-21-9-13)17-22-16(23-24-17)12-2-3-12/h4-7,12-14,21H,2-3,8-10H2,1H3.
What are the key properties of 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 333.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 173108613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).