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

C28H27F4N7O — CID 58563348

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

2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563348) has the molecular formula C28H27F4N7O and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563348
• Molecular Formula: C28H27F4N7O
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(N3CCN(CCF)CC3)c2)nn1
• InChI: InChI=1S/C28H27F4N7O/c1-19-26(13-20(17-34-19)14-27(40)24-16-22(5-7-33-24)28(30,31)32)39-18-25(35-36-39)21-3-2-4-23(15-21)38-11-9-37(8-6-29)10-12-38/h2-5,7,13,15-18H,6,8-12,14H2,1H3
• InChIKey: GQWJJWOOWKZKNB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 80.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563348) is 2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(N3CCN(CCF)CC3)c2)nn1.

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

The InChIKey is GQWJJWOOWKZKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O/c1-19-26(13-20(17-34-19)14-27(40)24-16-22(5-7-33-24)28(30,31)32)39-18-25(35-36-39)21-3-2-4-23(15-21)38-11-9-37(8-6-29)10-12-38/h2-5,7,13,15-18H,6,8-12,14H2,1H3.

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

2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 553.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[3-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).