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

C29H35Cl2F3N4O3 — CID 155069837

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

2-chloro-6-[4-[[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 155069837) has the molecular formula C29H35Cl2F3N4O3 and a molecular weight of 615.52 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 155069837
• Molecular Formula: C29H35Cl2F3N4O3
• Molecular Weight: 615.52 g/mol
• Exact Mass: 614.20
• IUPAC Name: 2-chloro-6-[4-[[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3(C)CCN(C(=O)C(O)(c4cccc(Cl)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C29H35Cl2F3N4O3/c1-27(18-19-9-13-37(14-10-19)23-8-7-22(24(31)35-23)25(39)36(2)3)11-15-38(16-12-27)26(40)28(41,29(32,33)34)20-5-4-6-21(30)17-20/h4-8,17,19,41H,9-16,18H2,1-3H3
• InChIKey: JMQNRFMBVRSSHU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.52
LogP ≤ 5	5.78
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-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 155069837) is 2-chloro-6-[4-[[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

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

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

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

The InChIKey is JMQNRFMBVRSSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2F3N4O3/c1-27(18-19-9-13-37(14-10-19)23-8-7-22(24(31)35-23)25(39)36(2)3)11-15-38(16-12-27)26(40)28(41,29(32,33)34)20-5-4-6-21(30)17-20/h4-8,17,19,41H,9-16,18H2,1-3H3.

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

2-chloro-6-[4-[[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 615.52 g/mol, XLogP of 5.78, 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-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155069837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).