3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole

C22H17Cl2FN4O — CID 24894134

IUPAC3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIInChI=1S/C22H17Cl2FN4O/c23-15-1-4-20-14(9-15)10-17(12-26-20)29-7-5-13(6-8-29)22-27-21(28-30-22)18-3-2-16(25)11-19(18)24/h1-4,9-13H,5-8H2
InChIKeyKZPYBMNBUZPMKP-UHFFFAOYSA-N
MW443.31 g/mol
LogP6.11
Rot. Bonds3

About 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole

3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 24894134) has the molecular formula C22H17Cl2FN4O and a molecular weight of 443.31 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID24894134
Molecular FormulaC22H17Cl2FN4O
Molecular Weight443.31 g/mol
Exact Mass442.08
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIInChI=1S/C22H17Cl2FN4O/c23-15-1-4-20-14(9-15)10-17(12-26-20)29-7-5-13(6-8-29)22-27-21(28-30-22)18-3-2-16(25)11-19(18)24/h1-4,9-13H,5-8H2
InChIKeyKZPYBMNBUZPMKP-UHFFFAOYSA-N
XLogP6.11
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole (CID 24894134) is 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is KZPYBMNBUZPMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN4O/c23-15-1-4-20-14(9-15)10-17(12-26-20)29-7-5-13(6-8-29)22-27-21(28-30-22)18-3-2-16(25)11-19(18)24/h1-4,9-13H,5-8H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 443.31 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-5-[1-(6-chloroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 24894134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).