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

C33H36ClN3O4 — CID 66574475

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

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 66574475) 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-[(2-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-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• PubChem CID: 66574475
• 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-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• SMILES: COc1ccccc1CC1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)c(Cl)c4)n3)cc2)CC1
• InChI: InChI=1S/C33H36ClN3O4/c1-22(2)18-25-12-13-26(19-28(25)34)31-35-30(36-41-31)24-10-8-23(9-11-24)21-37-16-14-33(15-17-37,32(38)39)20-27-6-4-5-7-29(27)40-3/h4-13,19,22H,14-18,20-21H2,1-3H3,(H,38,39)
• InChIKey: CWCWZMIXYJMYGI-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-[(2-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-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 66574475) is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(2-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-[(2-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-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccccc1CC1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)c(Cl)c4)n3)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-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

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

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(2-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-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66574475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).