2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C23H34ClF3N4O3 — CID 134437241

About 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 134437241) has the molecular formula C23H34ClF3N4O3 and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 134437241
• Molecular Formula: C23H34ClF3N4O3
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CC(C)C(O)(C(=O)N(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1)C(F)(F)F
• InChI: InChI=1S/C23H34ClF3N4O3/c1-15(2)22(34,23(25,26)27)21(33)30(5)12-6-7-16-10-13-31(14-11-16)18-9-8-17(19(24)28-18)20(32)29(3)4/h8-9,15-16,34H,6-7,10-14H2,1-5H3
• InChIKey: UPKNMVKRRDAUMB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	3.84
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-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 134437241) is 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CC(C)C(O)(C(=O)N(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1)C(F)(F)F.

What is the InChIKey of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is UPKNMVKRRDAUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClF3N4O3/c1-15(2)22(34,23(25,26)27)21(33)30(5)12-6-7-16-10-13-31(14-11-16)18-9-8-17(19(24)28-18)20(32)29(3)4/h8-9,15-16,34H,6-7,10-14H2,1-5H3.

What are the key properties of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 507.00 g/mol, XLogP of 3.84, 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-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 134437241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).