3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole

C23H17ClF4N4O — CID 44577551

IUPAC3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4cnc5c(C(F)(F)F)cccc5c4)CC3)n2)c(Cl)c1
InChIInChI=1S/C23H17ClF4N4O/c24-19-11-15(25)4-5-17(19)21-30-22(33-31-21)13-6-8-32(9-7-13)16-10-14-2-1-3-18(23(26,27)28)20(14)29-12-16/h1-5,10-13H,6-9H2
InChIKeyQCKIBTZYAAOBTL-UHFFFAOYSA-N
MW476.86 g/mol
LogP6.48
Rot. Bonds3

About 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole

3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 44577551) has the molecular formula C23H17ClF4N4O and a molecular weight of 476.86 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID44577551
Molecular FormulaC23H17ClF4N4O
Molecular Weight476.86 g/mol
Exact Mass476.10
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4cnc5c(C(F)(F)F)cccc5c4)CC3)n2)c(Cl)c1
InChIInChI=1S/C23H17ClF4N4O/c24-19-11-15(25)4-5-17(19)21-30-22(33-31-21)13-6-8-32(9-7-13)16-10-14-2-1-3-18(23(26,27)28)20(14)29-12-16/h1-5,10-13H,6-9H2
InChIKeyQCKIBTZYAAOBTL-UHFFFAOYSA-N
XLogP6.48
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.86
LogP ≤ 56.48
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-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole (CID 44577551) is 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(C3CCN(c4cnc5c(C(F)(F)F)cccc5c4)CC3)n2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is QCKIBTZYAAOBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O/c24-19-11-15(25)4-5-17(19)21-30-22(33-31-21)13-6-8-32(9-7-13)16-10-14-2-1-3-18(23(26,27)28)20(14)29-12-16/h1-5,10-13H,6-9H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole?
3-(2-chloro-4-fluorophenyl)-5-[1-[8-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 476.86 g/mol, XLogP of 6.48, 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-(trifluoromethyl)quinolin-3-yl]piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 44577551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).