2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C28H33Cl2F3N4O3 — CID 129197548

About 2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129197548) has the molecular formula C28H33Cl2F3N4O3 and a molecular weight of 601.50 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 129197548
• Molecular Formula: C28H33Cl2F3N4O3
• Molecular Weight: 601.50 g/mol
• Exact Mass: 600.19
• IUPAC Name: 2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@@](O)(c4cccc(Cl)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C28H33Cl2F3N4O3/c1-35(2)25(38)22-6-7-23(34-24(22)30)36-12-8-18(9-13-36)16-19-10-14-37(15-11-19)26(39)27(40,28(31,32)33)20-4-3-5-21(29)17-20/h3-7,17-19,40H,8-16H2,1-2H3/t27-/m0/s1
• InChIKey: QFGHLNCABPBFTN-MHZLTWQESA-N
• XLogP: 5.39
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129197548) is 2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@@](O)(c4cccc(Cl)c4)C(F)(F)F)CC3)CC2)nc1Cl.

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

The InChIKey is QFGHLNCABPBFTN-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33Cl2F3N4O3/c1-35(2)25(38)22-6-7-23(34-24(22)30)36-12-8-18(9-13-36)16-19-10-14-37(15-11-19)26(39)27(40,28(31,32)33)20-4-3-5-21(29)17-20/h3-7,17-19,40H,8-16H2,1-2H3/t27-/m0/s1.

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

2-chloro-6-[4-[[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 601.50 g/mol, XLogP of 5.39, 6 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-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129197548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).