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

C22H21ClFN3O3 — CID 91888771

IUPAC(2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)n2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-29-17-5-2-15(3-6-17)21-25-20(30-26-21)12-14-8-10-27(11-9-14)22(28)18-13-16(24)4-7-19(18)23/h2-7,13-14H,8-12H2,1H3
InChIKeyCSVZZRBDFMIFJP-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.63
Rot. Bonds5

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

(2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (PubChem CID 91888771) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
PubChem CID91888771
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name(2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)n2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-29-17-5-2-15(3-6-17)21-25-20(30-26-21)12-14-8-10-27(11-9-14)22(28)18-13-16(24)4-7-19(18)23/h2-7,13-14H,8-12H2,1H3
InChIKeyCSVZZRBDFMIFJP-UHFFFAOYSA-N
XLogP4.63
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (CID 91888771) is (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is COc1ccc(-c2noc(CC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)n2)cc1.
What is the InChIKey of (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is CSVZZRBDFMIFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-29-17-5-2-15(3-6-17)21-25-20(30-26-21)12-14-8-10-27(11-9-14)22(28)18-13-16(24)4-7-19(18)23/h2-7,13-14H,8-12H2,1H3.
What are the key properties of (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
(2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 429.88 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 91888771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).