2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide

C29H36ClF3N4O3 — CID 129196825

About 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide

2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 129196825) has the molecular formula C29H36ClF3N4O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
• PubChem CID: 129196825
• Molecular Formula: C29H36ClF3N4O3
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
• SMILES: CCc1cccc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)NC)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C29H36ClF3N4O3/c1-3-19-5-4-6-22(18-19)28(40,29(31,32)33)27(39)37-15-11-21(12-16-37)17-20-9-13-36(14-10-20)24-8-7-23(25(30)35-24)26(38)34-2/h4-8,18,20-21,40H,3,9-17H2,1-2H3,(H,34,38)/t28-/m1/s1
• InChIKey: PYBMBELNAJIOIU-MUUNZHRXSA-N
• XLogP: 4.95
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	4.95
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-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide (CID 129196825) is 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide is CCc1cccc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)NC)c(Cl)n4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?

The InChIKey is PYBMBELNAJIOIU-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H36ClF3N4O3/c1-3-19-5-4-6-22(18-19)28(40,29(31,32)33)27(39)37-15-11-21(12-16-37)17-20-9-13-36(14-10-20)24-8-7-23(25(30)35-24)26(38)34-2/h4-8,18,20-21,40H,3,9-17H2,1-2H3,(H,34,38)/t28-/m1/s1.

What are the key properties of 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?

2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 581.08 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 129196825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).