N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C36H39F3N8O2 — CID 162484786

About N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 162484786) has the molecular formula C36H39F3N8O2 and a molecular weight of 672.76 g/mol. Its IUPAC name is N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• PubChem CID: 162484786
• Molecular Formula: C36H39F3N8O2
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.31
• IUPAC Name: N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• SMILES: Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(N5CCC(O)(C(F)(F)F)CC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C36H39F3N8O2/c1-46-23-29(22-44-46)27-11-12-30(41-20-27)32(34(48)43-19-25-5-3-2-4-6-25)26-9-7-24(8-10-26)17-31-42-21-28(18-40)33(45-31)47-15-13-35(49,14-16-47)36(37,38)39/h2-6,11-12,20-24,26,32,49H,7-10,13-17,19H2,1H3,(H,43,48)
• InChIKey: RACSUVPNGNAMAY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The IUPAC name of N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 162484786) is N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The canonical SMILES for N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(N5CCC(O)(C(F)(F)F)CC5)n4)CC3)nc2)cn1.

What is the InChIKey of N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The InChIKey is RACSUVPNGNAMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N8O2/c1-46-23-29(22-44-46)27-11-12-30(41-20-27)32(34(48)43-19-25-5-3-2-4-6-25)26-9-7-24(8-10-26)17-31-42-21-28(18-40)33(45-31)47-15-13-35(49,14-16-47)36(37,38)39/h2-6,11-12,20-24,26,32,49H,7-10,13-17,19H2,1H3,(H,43,48).

What are the key properties of N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 672.76 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 162484786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).