(3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

C21H19ClFN3O2 — CID 53121800

IUPAC(3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)no1
InChIInChI=1S/C21H19ClFN3O2/c1-13-4-2-3-5-16(13)20-24-19(25-28-20)14-8-10-26(11-9-14)21(27)15-6-7-18(23)17(22)12-15/h2-7,12,14H,8-11H2,1H3
InChIKeyFLHXFVKQXXCHAM-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.86
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 53121800) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID53121800
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)no1
InChIInChI=1S/C21H19ClFN3O2/c1-13-4-2-3-5-16(13)20-24-19(25-28-20)14-8-10-26(11-9-14)21(27)15-6-7-18(23)17(22)12-15/h2-7,12,14H,8-11H2,1H3
InChIKeyFLHXFVKQXXCHAM-UHFFFAOYSA-N
XLogP4.86
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 53121800) is (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is Cc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)no1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is FLHXFVKQXXCHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-13-4-2-3-5-16(13)20-24-19(25-28-20)14-8-10-26(11-9-14)21(27)15-6-7-18(23)17(22)12-15/h2-7,12,14H,8-11H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 399.85 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53121800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).