3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole

C17H19ClFN3O — CID 154758335

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc(C3CCN(C4CC4)CC3)n2)c1Cl
InChIInChI=1S/C17H19ClFN3O/c18-16-12(2-1-3-14(16)19)10-15-20-17(23-21-15)11-6-8-22(9-7-11)13-4-5-13/h1-3,11,13H,4-10H2
InChIKeyMBDUKUDMYWKXRC-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.79
Rot. Bonds4

About 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole

3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 154758335) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID154758335
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc(C3CCN(C4CC4)CC3)n2)c1Cl
InChIInChI=1S/C17H19ClFN3O/c18-16-12(2-1-3-14(16)19)10-15-20-17(23-21-15)11-6-8-22(9-7-11)13-4-5-13/h1-3,11,13H,4-10H2
InChIKeyMBDUKUDMYWKXRC-UHFFFAOYSA-N
XLogP3.79
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole (CID 154758335) is 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole is Fc1cccc(Cc2noc(C3CCN(C4CC4)CC3)n2)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is MBDUKUDMYWKXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c18-16-12(2-1-3-14(16)19)10-15-20-17(23-21-15)11-6-8-22(9-7-11)13-4-5-13/h1-3,11,13H,4-10H2.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole?
3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 335.81 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-5-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 154758335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).