2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C23H32ClF2N4O3P — CID 145309790

About 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 145309790) has the molecular formula C23H32ClF2N4O3P and a molecular weight of 516.96 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 145309790
• Molecular Formula: C23H32ClF2N4O3P
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.19
• IUPAC Name: 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CC1PC(F)(F)C1(O)C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CC1
• InChI: InChI=1S/C23H32ClF2N4O3P/c1-14-22(33,23(25,26)34-14)21(32)30-12-8-16(9-13-30)15-6-10-29(11-7-15)18-5-4-17(19(24)27-18)20(31)28(2)3/h4-5,14-16,33-34H,6-13H2,1-3H3
• InChIKey: TVLJUNKLQHVKRG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 145309790) is 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CC1PC(F)(F)C1(O)C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CC1.

What is the InChIKey of 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is TVLJUNKLQHVKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClF2N4O3P/c1-14-22(33,23(25,26)34-14)21(32)30-12-8-16(9-13-30)15-6-10-29(11-7-15)18-5-4-17(19(24)27-18)20(31)28(2)3/h4-5,14-16,33-34H,6-13H2,1-3H3.

What are the key properties of 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 516.96 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[1-(2,2-difluoro-3-hydroxy-4-methylphosphetane-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 145309790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).