3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole

C22H22ClFN4O — CID 44578214

IUPAC3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4cnc5c(c4)CCCC5)CC3)n2)c(Cl)c1
InChIInChI=1S/C22H22ClFN4O/c23-19-12-16(24)5-6-18(19)21-26-22(29-27-21)14-7-9-28(10-8-14)17-11-15-3-1-2-4-20(15)25-13-17/h5-6,11-14H,1-4,7-10H2
InChIKeyPMUGVWSYIKXQQJ-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.19
Rot. Bonds3

About 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole

3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 44578214) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID44578214
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4cnc5c(c4)CCCC5)CC3)n2)c(Cl)c1
InChIInChI=1S/C22H22ClFN4O/c23-19-12-16(24)5-6-18(19)21-26-22(29-27-21)14-7-9-28(10-8-14)17-11-15-3-1-2-4-20(15)25-13-17/h5-6,11-14H,1-4,7-10H2
InChIKeyPMUGVWSYIKXQQJ-UHFFFAOYSA-N
XLogP5.19
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.19
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-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole (CID 44578214) is 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(C3CCN(c4cnc5c(c4)CCCC5)CC3)n2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is PMUGVWSYIKXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-19-12-16(24)5-6-18(19)21-26-22(29-27-21)14-7-9-28(10-8-14)17-11-15-3-1-2-4-20(15)25-13-17/h5-6,11-14H,1-4,7-10H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
3-(2-chloro-4-fluorophenyl)-5-[1-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 412.90 g/mol, XLogP of 5.19, 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-(5,6,7,8-tetrahydroquinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 44578214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).