6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide

C26H22BrClF3N5O2 — CID 87060810

About 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide

6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide (PubChem CID 87060810) has the molecular formula C26H22BrClF3N5O2 and a molecular weight of 608.85 g/mol. Its IUPAC name is 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide
• PubChem CID: 87060810
• Molecular Formula: C26H22BrClF3N5O2
• Molecular Weight: 608.85 g/mol
• Exact Mass: 607.06
• IUPAC Name: 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Br)n1
• InChI: InChI=1S/C26H22BrClF3N5O2/c27-23-6-4-5-22(33-23)25(38)34-21-10-8-17(36-11-2-1-3-12-36)14-18(21)24(37)35-32-15-16-7-9-20(28)19(13-16)26(29,30)31/h4-10,13-15H,1-3,11-12H2,(H,34,38)(H,35,37)/b32-15+
• InChIKey: WAESHDGECUYMPI-VWJSQJICSA-N
• XLogP: 6.52
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.85
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide?

The IUPAC name of 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide (CID 87060810) is 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide?

The canonical SMILES for 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide is O=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Br)n1.

What is the InChIKey of 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide?

The InChIKey is WAESHDGECUYMPI-VWJSQJICSA-N. The full InChI is InChI=1S/C26H22BrClF3N5O2/c27-23-6-4-5-22(33-23)25(38)34-21-10-8-17(36-11-2-1-3-12-36)14-18(21)24(37)35-32-15-16-7-9-20(28)19(13-16)26(29,30)31/h4-10,13-15H,1-3,11-12H2,(H,34,38)(H,35,37)/b32-15+.

What are the key properties of 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide?

6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide has a molecular weight of 608.85 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 87060810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).