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

C28H34ClF3N4O3 — CID 129197373

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

2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129197373) has the molecular formula C28H34ClF3N4O3 and a molecular weight of 567.05 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 129197373
• Molecular Formula: C28H34ClF3N4O3
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(C)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C28H34ClF3N4O3/c1-18-4-3-5-21(16-18)27(39,28(30,31)32)26(38)36-14-10-20(11-15-36)17-19-8-12-35(13-9-19)23-7-6-22(24(29)34-23)25(37)33-2/h3-7,16,19-20,39H,8-15,17H2,1-2H3,(H,33,37)/t27-/m1/s1
• InChIKey: WFDRLNPGUJRIAS-HHHXNRCGSA-N
• XLogP: 4.70
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
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-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129197373) is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(C)c4)C(F)(F)F)CC3)CC2)nc1Cl.

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

The InChIKey is WFDRLNPGUJRIAS-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34ClF3N4O3/c1-18-4-3-5-21(16-18)27(39,28(30,31)32)26(38)36-14-10-20(11-15-36)17-19-8-12-35(13-9-19)23-7-6-22(24(29)34-23)25(37)33-2/h3-7,16,19-20,39H,8-15,17H2,1-2H3,(H,33,37)/t27-/m1/s1.

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

2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 567.05 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129197373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).