1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid

C36H39BCl3F3N6O4 — CID 158614954

About 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid

1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid (PubChem CID 158614954) has the molecular formula C36H39BCl3F3N6O4 and a molecular weight of 793.91 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
• PubChem CID: 158614954
• Molecular Formula: C36H39BCl3F3N6O4
• Molecular Weight: 793.91 g/mol
• Exact Mass: 792.21
• IUPAC Name: 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
• SMILES: Cc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2c(Cl)cncc2-c2ccc(C(F)(F)F)cc2)CC1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
• InChI: InChI=1S/C18H17ClF3N3O.C11H13Cl2N3O.C7H9BO2/c19-15-10-24-9-14(11-1-3-13(4-2-11)18(20,21)22)16(15)25-7-5-12(6-8-25)17(23)26;12-8-5-15-6-9(13)10(8)16-3-1-7(2-4-16)11(14)17;1-6-2-4-7(5-3-6)8(9)10/h1-4,9-10,12H,5-8H2,(H2,23,26);5-7H,1-4H2,(H2,14,17);2-5,9-10H,1H3
• InChIKey: HXGWIFHEAFBYAL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.91
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
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-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?

The IUPAC name of 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid (CID 158614954) is 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid.

What is the SMILES notation for 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?

The canonical SMILES for 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid is Cc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2c(Cl)cncc2-c2ccc(C(F)(F)F)cc2)CC1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.

What is the InChIKey of 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?

The InChIKey is HXGWIFHEAFBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O.C11H13Cl2N3O.C7H9BO2/c19-15-10-24-9-14(11-1-3-13(4-2-11)18(20,21)22)16(15)25-7-5-12(6-8-25)17(23)26;12-8-5-15-6-9(13)10(8)16-3-1-7(2-4-16)11(14)17;1-6-2-4-7(5-3-6)8(9)10/h1-4,9-10,12H,5-8H2,(H2,23,26);5-7H,1-4H2,(H2,14,17);2-5,9-10H,1H3.

What are the key properties of 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?

1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid has a molecular weight of 793.91 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158614954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).