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

C20H15Cl2F4N3O — CID 44578143

IUPAC3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2)c(Cl)c1
InChIInChI=1S/C20H15Cl2F4N3O/c21-16-4-2-13(10-15(16)20(24,25)26)29-7-5-11(6-8-29)19-27-18(28-30-19)14-3-1-12(23)9-17(14)22/h1-4,9-11H,5-8H2
InChIKeyILTVKWITCXQNDJ-UHFFFAOYSA-N
MW460.26 g/mol
LogP6.59
Rot. Bonds3

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

3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 44578143) has the molecular formula C20H15Cl2F4N3O and a molecular weight of 460.26 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID44578143
Molecular FormulaC20H15Cl2F4N3O
Molecular Weight460.26 g/mol
Exact Mass459.05
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2)c(Cl)c1
InChIInChI=1S/C20H15Cl2F4N3O/c21-16-4-2-13(10-15(16)20(24,25)26)29-7-5-11(6-8-29)19-27-18(28-30-19)14-3-1-12(23)9-17(14)22/h1-4,9-11H,5-8H2
InChIKeyILTVKWITCXQNDJ-UHFFFAOYSA-N
XLogP6.59
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.26
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole (CID 44578143) is 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(C3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is ILTVKWITCXQNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F4N3O/c21-16-4-2-13(10-15(16)20(24,25)26)29-7-5-11(6-8-29)19-27-18(28-30-19)14-3-1-12(23)9-17(14)22/h1-4,9-11H,5-8H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole?
3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 460.26 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 44578143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).