3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole

C24H26ClFN4O — CID 44578215

IUPAC3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESCC1(C)CCCc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21
InChIInChI=1S/C24H26ClFN4O/c1-24(2)9-3-4-16-12-18(14-27-21(16)24)30-10-7-15(8-11-30)23-28-22(29-31-23)19-6-5-17(26)13-20(19)25/h5-6,12-15H,3-4,7-11H2,1-2H3
InChIKeyXKWHUGFGOHOFTE-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.92
Rot. Bonds3

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

3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 44578215) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID44578215
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESCC1(C)CCCc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21
InChIInChI=1S/C24H26ClFN4O/c1-24(2)9-3-4-16-12-18(14-27-21(16)24)30-10-7-15(8-11-30)23-28-22(29-31-23)19-6-5-17(26)13-20(19)25/h5-6,12-15H,3-4,7-11H2,1-2H3
InChIKeyXKWHUGFGOHOFTE-UHFFFAOYSA-N
XLogP5.92
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.92
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-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole (CID 44578215) is 3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole is CC1(C)CCCc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is XKWHUGFGOHOFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c1-24(2)9-3-4-16-12-18(14-27-21(16)24)30-10-7-15(8-11-30)23-28-22(29-31-23)19-6-5-17(26)13-20(19)25/h5-6,12-15H,3-4,7-11H2,1-2H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole?
3-(2-chloro-4-fluorophenyl)-5-[1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 440.95 g/mol, XLogP of 5.92, 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-(8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl)piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 44578215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).