2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C32H35F3N8O — CID 58563457

About 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563457) has the molecular formula C32H35F3N8O and a molecular weight of 604.68 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563457
• Molecular Formula: C32H35F3N8O
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.29
• IUPAC Name: 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(N3CCC(N4CCN(C)CC4)CC3)c2)nn1
• InChI: InChI=1S/C32H35F3N8O/c1-22-30(16-23(20-37-22)17-31(44)28-19-25(6-9-36-28)32(33,34)35)43-21-29(38-39-43)24-4-3-5-27(18-24)41-10-7-26(8-11-41)42-14-12-40(2)13-15-42/h3-6,9,16,18-21,26H,7-8,10-15,17H2,1-2H3
• InChIKey: RXPDQGDZEMTIFS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 83.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563457) is 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(N3CCC(N4CCN(C)CC4)CC3)c2)nn1.

What is the InChIKey of 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The InChIKey is RXPDQGDZEMTIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O/c1-22-30(16-23(20-37-22)17-31(44)28-19-25(6-9-36-28)32(33,34)35)43-21-29(38-39-43)24-4-3-5-27(18-24)41-10-7-26(8-11-41)42-14-12-40(2)13-15-42/h3-6,9,16,18-21,26H,7-8,10-15,17H2,1-2H3.

What are the key properties of 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 604.68 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-[4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).