6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide

C29H37ClF2N4O3 — CID 162619448

About 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide

6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide (PubChem CID 162619448) has the molecular formula C29H37ClF2N4O3 and a molecular weight of 563.09 g/mol. Its IUPAC name is 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide
• PubChem CID: 162619448
• Molecular Formula: C29H37ClF2N4O3
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.25
• IUPAC Name: 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide
• SMILES: Cc1nc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(Cl)c4)C(F)F)CC3)CC2)ccc1C(=O)N(C)C
• InChI: InChI=1S/C29H37ClF2N4O3/c1-19-24(26(37)34(2)3)7-8-25(33-19)35-13-9-20(10-14-35)17-21-11-15-36(16-12-21)28(38)29(39,27(31)32)22-5-4-6-23(30)18-22/h4-8,18,20-21,27,39H,9-17H2,1-3H3
• InChIKey: SGZJNIJXJVOPAI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide?

The IUPAC name of 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide (CID 162619448) is 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide.

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

The canonical SMILES for 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide is Cc1nc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(Cl)c4)C(F)F)CC3)CC2)ccc1C(=O)N(C)C.

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

The InChIKey is SGZJNIJXJVOPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClF2N4O3/c1-19-24(26(37)34(2)3)7-8-25(33-19)35-13-9-20(10-14-35)17-21-11-15-36(16-12-21)28(38)29(39,27(31)32)22-5-4-6-23(30)18-22/h4-8,18,20-21,27,39H,9-17H2,1-3H3.

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

6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide has a molecular weight of 563.09 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide is sourced from PubChem (CID 162619448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).