N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide

C₅₆H₆₆F₃N₁₃O₂ — CID 166119763

About N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide

N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 166119763) has the molecular formula C₅₆H₆₆F₃N₁₃O₂ and a molecular weight of 1010.23 g/mol. Its IUPAC name is N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide
• PubChem CID: 166119763
• Molecular Formula: C₅₆H₆₆F₃N₁₃O₂
• Molecular Weight: 1010.23 g/mol
• Exact Mass: 1009.54
• IUPAC Name: N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide
• SMILES: Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCCN(C)CCNC(=O)CN4CCC(n5nnc(C)c5-c5cccc(Oc6cc(C)cc(C)c6)n5)CC4)CC3)n2)c1
• InChI: InChI=1S/C56H66F3N13O2/c1-37-29-38(2)32-44(31-37)63-55-61-20-15-49(65-55)54-52(42-11-13-43(14-12-42)56(57,58)59)62-36-71(54)45-16-24-69(25-17-45)23-8-22-68(6)28-21-60-50(73)35-70-26-18-46(19-27-70)72-53(41(5)66-67-72)48-9-7-10-51(64-48)74-47-33-39(3)30-40(4)34-47/h7,9-15,20,29-34,36,45-46H,8,16-19,21-28,35H2,1-6H3,(H,60,73)(H,61,63,65)
• InChIKey: RAAHMQLRJVWCTG-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 147.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.23
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?

The IUPAC name of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide (CID 166119763) is N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide is Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCCN(C)CCNC(=O)CN4CCC(n5nnc(C)c5-c5cccc(Oc6cc(C)cc(C)c6)n5)CC4)CC3)n2)c1.

What is the InChIKey of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?

The InChIKey is RAAHMQLRJVWCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66F3N13O2/c1-37-29-38(2)32-44(31-37)63-55-61-20-15-49(65-55)54-52(42-11-13-43(14-12-42)56(57,58)59)62-36-71(54)45-16-24-69(25-17-45)23-8-22-68(6)28-21-60-50(73)35-70-26-18-46(19-27-70)72-53(41(5)66-67-72)48-9-7-10-51(64-48)74-47-33-39(3)30-40(4)34-47/h7,9-15,20,29-34,36,45-46H,8,16-19,21-28,35H2,1-6H3,(H,60,73)(H,61,63,65).

What are the key properties of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?

N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 1010.23 g/mol, XLogP of 10.17, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 166119763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166119763 — identifiers, structure, computed properties (public domain)

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