1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid

C34H34BCl3N6O2 — CID 159772278

About 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid

1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid (PubChem CID 159772278) has the molecular formula C34H34BCl3N6O2 and a molecular weight of 675.86 g/mol. Its IUPAC name is 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid.

Molecular Properties

• Compound Name: 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid
• PubChem CID: 159772278
• Molecular Formula: C34H34BCl3N6O2
• Molecular Weight: 675.86 g/mol
• Exact Mass: 674.19
• IUPAC Name: 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid
• SMILES: N#CC1CCN(c2c(Cl)cncc2-c2ccccc2)CC1.N#CC1CCN(c2c(Cl)cncc2Cl)CC1.OB(O)c1ccccc1
• InChI: InChI=1S/C17H16ClN3.C11H11Cl2N3.C6H7BO2/c18-16-12-20-11-15(14-4-2-1-3-5-14)17(16)21-8-6-13(10-19)7-9-21;12-9-6-15-7-10(13)11(9)16-3-1-8(5-14)2-4-16;8-7(9)6-4-2-1-3-5-6/h1-5,11-13H,6-9H2;6-8H,1-4H2;1-5,8-9H
• InChIKey: NGGPSLMCPAYLRC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid?

The IUPAC name of 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid (CID 159772278) is 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid.

What is the SMILES notation for 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid?

The canonical SMILES for 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid is N#CC1CCN(c2c(Cl)cncc2-c2ccccc2)CC1.N#CC1CCN(c2c(Cl)cncc2Cl)CC1.OB(O)c1ccccc1.

What is the InChIKey of 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid?

The InChIKey is NGGPSLMCPAYLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3.C11H11Cl2N3.C6H7BO2/c18-16-12-20-11-15(14-4-2-1-3-5-14)17(16)21-8-6-13(10-19)7-9-21;12-9-6-15-7-10(13)11(9)16-3-1-8(5-14)2-4-16;8-7(9)6-4-2-1-3-5-6/h1-5,11-13H,6-9H2;6-8H,1-4H2;1-5,8-9H.

What are the key properties of 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid?

1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid has a molecular weight of 675.86 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carbonitrile;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile;phenylboronic acid is sourced from PubChem (CID 159772278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).