5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

C24H22ClF3N4O2 — CID 166456433

IUPAC5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cccc2ccc(N3CCC(c4nc(-c5ccc(C(F)(F)F)cc5)no4)CC3)nc12.Cl
InChIInChI=1S/C24H21F3N4O2.ClH/c1-32-19-4-2-3-15-7-10-20(28-21(15)19)31-13-11-17(12-14-31)23-29-22(30-33-23)16-5-8-18(9-6-16)24(25,26)27;/h2-10,17H,11-14H2,1H3;1H
InChIKeyQOUZKGYIUYDCPR-UHFFFAOYSA-N
MW490.91 g/mol
LogP6.12
Rot. Bonds4

About 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 166456433) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID166456433
Molecular FormulaC24H22ClF3N4O2
Molecular Weight490.91 g/mol
Exact Mass490.14
IUPAC Name5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cccc2ccc(N3CCC(c4nc(-c5ccc(C(F)(F)F)cc5)no4)CC3)nc12.Cl
InChIInChI=1S/C24H21F3N4O2.ClH/c1-32-19-4-2-3-15-7-10-20(28-21(15)19)31-13-11-17(12-14-31)23-29-22(30-33-23)16-5-8-18(9-6-16)24(25,26)27;/h2-10,17H,11-14H2,1H3;1H
InChIKeyQOUZKGYIUYDCPR-UHFFFAOYSA-N
XLogP6.12
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 166456433) is 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is COc1cccc2ccc(N3CCC(c4nc(-c5ccc(C(F)(F)F)cc5)no4)CC3)nc12.Cl.
What is the InChIKey of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is QOUZKGYIUYDCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2.ClH/c1-32-19-4-2-3-15-7-10-20(28-21(15)19)31-13-11-17(12-14-31)23-29-22(30-33-23)16-5-8-18(9-6-16)24(25,26)27;/h2-10,17H,11-14H2,1H3;1H.
What are the key properties of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 490.91 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 166456433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).