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

C36H34ClN3O3 — CID 70911640

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

1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid (PubChem CID 70911640) has the molecular formula C36H34ClN3O3 and a molecular weight of 592.14 g/mol. Its IUPAC name is 1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• PubChem CID: 70911640
• Molecular Formula: C36H34ClN3O3
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.23
• IUPAC Name: 1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• SMILES: O=C(O)C1(CCCc2ccccc2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(Cl)c4)n3)cc2)CC1
• InChI: InChI=1S/C36H34ClN3O3/c37-32-24-30(17-18-31(32)28-11-5-2-6-12-28)34-38-33(39-43-34)29-15-13-27(14-16-29)25-40-22-20-36(21-23-40,35(41)42)19-7-10-26-8-3-1-4-9-26/h1-6,8-9,11-18,24H,7,10,19-23,25H2,(H,41,42)
• InChIKey: UQVSARFTWFQPMQ-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid (CID 70911640) is 1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid is O=C(O)C1(CCCc2ccccc2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(Cl)c4)n3)cc2)CC1.

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

The InChIKey is UQVSARFTWFQPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN3O3/c37-32-24-30(17-18-31(32)28-11-5-2-6-12-28)34-38-33(39-43-34)29-15-13-27(14-16-29)25-40-22-20-36(21-23-40,35(41)42)19-7-10-26-8-3-1-4-9-26/h1-6,8-9,11-18,24H,7,10,19-23,25H2,(H,41,42).

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

1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid has a molecular weight of 592.14 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70911640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).