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

C21H19ClFN3O3 — CID 53121909

IUPAC(3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)no1
InChIInChI=1S/C21H19ClFN3O3/c1-28-18-5-3-2-4-15(18)20-24-19(25-29-20)13-8-10-26(11-9-13)21(27)14-6-7-17(23)16(22)12-14/h2-7,12-13H,8-11H2,1H3
InChIKeyHJLAQUZNHYFSND-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.56
Rot. Bonds4

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

(3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 53121909) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID53121909
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)no1
InChIInChI=1S/C21H19ClFN3O3/c1-28-18-5-3-2-4-15(18)20-24-19(25-29-20)13-8-10-26(11-9-13)21(27)14-6-7-17(23)16(22)12-14/h2-7,12-13H,8-11H2,1H3
InChIKeyHJLAQUZNHYFSND-UHFFFAOYSA-N
XLogP4.56
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 53121909) is (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is COc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)no1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is HJLAQUZNHYFSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-28-18-5-3-2-4-15(18)20-24-19(25-29-20)13-8-10-26(11-9-13)21(27)14-6-7-17(23)16(22)12-14/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 415.85 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53121909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).