2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C26H31ClF4N4O3 — CID 146316159

About 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 146316159) has the molecular formula C26H31ClF4N4O3 and a molecular weight of 559.00 g/mol. Its IUPAC name is 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 146316159
• Molecular Formula: C26H31ClF4N4O3
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(F)(CCCN(C)C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)nc1Cl
• InChI: InChI=1S/C26H31ClF4N4O3/c1-33(2)22(36)19-10-11-20(32-21(19)27)35-16-13-24(28,14-17-35)12-7-15-34(3)23(37)25(38,26(29,30)31)18-8-5-4-6-9-18/h4-6,8-11,38H,7,12-17H2,1-3H3
• InChIKey: CSIHJAHLYAPVGB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 146316159) is 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(F)(CCCN(C)C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)nc1Cl.

What is the InChIKey of 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is CSIHJAHLYAPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF4N4O3/c1-33(2)22(36)19-10-11-20(32-21(19)27)35-16-13-24(28,14-17-35)12-7-15-34(3)23(37)25(38,26(29,30)31)18-8-5-4-6-9-18/h4-6,8-11,38H,7,12-17H2,1-3H3.

What are the key properties of 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 559.00 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 146316159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).