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

C33H36ClN3O4 — CID 66574474

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

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 66574474) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• PubChem CID: 66574474
• Molecular Formula: C33H36ClN3O4
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.24
• IUPAC Name: 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(CC2(C(=O)O)CCN(Cc3ccc(-c4noc(-c5ccc(CC(C)C)c(Cl)c5)n4)cc3)CC2)cc1
• InChI: InChI=1S/C33H36ClN3O4/c1-22(2)18-26-10-11-27(19-29(26)34)31-35-30(36-41-31)25-8-4-24(5-9-25)21-37-16-14-33(15-17-37,32(38)39)20-23-6-12-28(40-3)13-7-23/h4-13,19,22H,14-18,20-21H2,1-3H3,(H,38,39)
• InChIKey: KIGPXQGLGGCLJY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 66574474) is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(CC2(C(=O)O)CCN(Cc3ccc(-c4noc(-c5ccc(CC(C)C)c(Cl)c5)n4)cc3)CC2)cc1.

What is the InChIKey of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

The InChIKey is KIGPXQGLGGCLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-22(2)18-26-10-11-27(19-29(26)34)31-35-30(36-41-31)25-8-4-24(5-9-25)21-37-16-14-33(15-17-37,32(38)39)20-23-6-12-28(40-3)13-7-23/h4-13,19,22H,14-18,20-21H2,1-3H3,(H,38,39).

What are the key properties of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 574.12 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66574474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).