1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone

C26H24F4N6OS — CID 58366467

About 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone

1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone (PubChem CID 58366467) has the molecular formula C26H24F4N6OS and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone
• PubChem CID: 58366467
• Molecular Formula: C26H24F4N6OS
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.17
• IUPAC Name: 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
• InChI: InChI=1S/C26H24F4N6OS/c1-16-3-4-17(9-21(16)36-14-20(32-33-36)24-13-31-15-38-24)10-23(37)18-11-19(26(28,29)30)25(27)22(12-18)35-7-5-34(2)6-8-35/h3-4,9,11-15H,5-8,10H2,1-2H3
• InChIKey: VVKCRUKBAAWGHI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone (CID 58366467) is 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone.

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

The canonical SMILES for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.

What is the InChIKey of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone?

The InChIKey is VVKCRUKBAAWGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6OS/c1-16-3-4-17(9-21(16)36-14-20(32-33-36)24-13-31-15-38-24)10-23(37)18-11-19(26(28,29)30)25(27)22(12-18)35-7-5-34(2)6-8-35/h3-4,9,11-15H,5-8,10H2,1-2H3.

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

1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone has a molecular weight of 544.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 58366467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).