2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide

C26H33ClF3N4O4+ — CID 142321242

About 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide (PubChem CID 142321242) has the molecular formula C26H33ClF3N4O4+ and a molecular weight of 558.02 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide
• PubChem CID: 142321242
• Molecular Formula: C26H33ClF3N4O4+
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc([C@@](O)(C(=O)NCCCC2CC[NH+](c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C26H32ClF3N4O4/c1-33(2)23(35)20-9-10-21(32-22(20)27)34-14-11-17(12-15-34)6-5-13-31-24(36)25(37,26(28,29)30)18-7-4-8-19(16-18)38-3/h4,7-10,16-17,37H,5-6,11-15H2,1-3H3,(H,31,36)/p+1/t25-/m1/s1
• InChIKey: PSQICGSJHBMYAK-RUZDIDTESA-O
• XLogP: 2.72
• TPSA: 96.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide (CID 142321242) is 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)NCCCC2CC[NH+](c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide?

The InChIKey is PSQICGSJHBMYAK-RUZDIDTESA-O. The full InChI is InChI=1S/C26H32ClF3N4O4/c1-33(2)23(35)20-9-10-21(32-22(20)27)34-14-11-17(12-15-34)6-5-13-31-24(36)25(37,26(28,29)30)18-7-4-8-19(16-18)38-3/h4,7-10,16-17,37H,5-6,11-15H2,1-3H3,(H,31,36)/p+1/t25-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide has a molecular weight of 558.02 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-ium-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142321242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).