3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

C28H35F3N4O4 — CID 155250046

About 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 155250046) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 155250046
• Molecular Formula: C28H35F3N4O4
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.26
• IUPAC Name: 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: COc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4cnc(C(N)=O)c(C)c4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C28H35F3N4O4/c1-18-14-22(17-33-24(18)25(32)36)34-10-6-19(7-11-34)15-20-8-12-35(13-9-20)26(37)27(38,28(29,30)31)21-4-3-5-23(16-21)39-2/h3-5,14,16-17,19-20,38H,6-13,15H2,1-2H3,(H2,32,36)
• InChIKey: UPKMAICECQJLDL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (CID 155250046) is 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is COc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4cnc(C(N)=O)c(C)c4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is UPKMAICECQJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-18-14-22(17-33-24(18)25(32)36)34-10-6-19(7-11-34)15-20-8-12-35(13-9-20)26(37)27(38,28(29,30)31)21-4-3-5-23(16-21)39-2/h3-5,14,16-17,19-20,38H,6-13,15H2,1-2H3,(H2,32,36).

What are the key properties of 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155250046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).