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

C25H30ClF3N4O4 — CID 142321480

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

2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 142321480) has the molecular formula C25H30ClF3N4O4 and a molecular weight of 542.99 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 142321480
• Molecular Formula: C25H30ClF3N4O4
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc([C@@](O)(C(=O)N(C)CCCC2CCN(c3ccc(C(N)=O)c(Cl)n3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C25H30ClF3N4O4/c1-32(23(35)24(36,25(27,28)29)17-6-3-7-18(15-17)37-2)12-4-5-16-10-13-33(14-11-16)20-9-8-19(22(30)34)21(26)31-20/h3,6-9,15-16,36H,4-5,10-14H2,1-2H3,(H2,30,34)/t24-/m1/s1
• InChIKey: SSXDGZTZTVWARD-XMMPIXPASA-N
• XLogP: 3.75
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 142321480) is 2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)N(C)CCCC2CCN(c3ccc(C(N)=O)c(Cl)n3)CC2)C(F)(F)F)c1.

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

The InChIKey is SSXDGZTZTVWARD-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30ClF3N4O4/c1-32(23(35)24(36,25(27,28)29)17-6-3-7-18(15-17)37-2)12-4-5-16-10-13-33(14-11-16)20-9-8-19(22(30)34)21(26)31-20/h3,6-9,15-16,36H,4-5,10-14H2,1-2H3,(H2,30,34)/t24-/m1/s1.

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

2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 542.99 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142321480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).