1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid

C24H26ClN3O4 — CID 59556708

IUPAC1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CN4CCC(C(=O)O)CC4)cc3)n2)cc1Cl
InChIInChI=1S/C24H26ClN3O4/c1-15(2)31-21-8-7-19(13-20(21)25)22-26-23(32-27-22)17-5-3-16(4-6-17)14-28-11-9-18(10-12-28)24(29)30/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyVUKIRJYRAOAGHB-UHFFFAOYSA-N
MW455.94 g/mol
LogP5.14
Rot. Bonds7

About 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 59556708) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID59556708
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CN4CCC(C(=O)O)CC4)cc3)n2)cc1Cl
InChIInChI=1S/C24H26ClN3O4/c1-15(2)31-21-8-7-19(13-20(21)25)22-26-23(32-27-22)17-5-3-16(4-6-17)14-28-11-9-18(10-12-28)24(29)30/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyVUKIRJYRAOAGHB-UHFFFAOYSA-N
XLogP5.14
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 59556708) is 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(CN4CCC(C(=O)O)CC4)cc3)n2)cc1Cl.
What is the InChIKey of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is VUKIRJYRAOAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-15(2)31-21-8-7-19(13-20(21)25)22-26-23(32-27-22)17-5-3-16(4-6-17)14-28-11-9-18(10-12-28)24(29)30/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,29,30).
What are the key properties of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 455.94 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59556708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).