N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

C28H31F3N8O2S — CID 25171220

About N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 25171220) has the molecular formula C28H31F3N8O2S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• PubChem CID: 25171220
• Molecular Formula: C28H31F3N8O2S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• SMILES: CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(CCOC)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C28H31F3N8O2S/c1-18-4-5-19(12-24(18)39-17-23(35-36-39)25-16-33-27(32-2)42-25)26(40)34-21-13-20(28(29,30)31)14-22(15-21)38-8-6-37(7-9-38)10-11-41-3/h4-5,12-17H,6-11H2,1-3H3,(H,32,33)(H,34,40)
• InChIKey: LZOXDLXLIRADGL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The IUPAC name of N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 25171220) is N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

What is the SMILES notation for N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The canonical SMILES for N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(CCOC)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The InChIKey is LZOXDLXLIRADGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2S/c1-18-4-5-19(12-24(18)39-17-23(35-36-39)25-16-33-27(32-2)42-25)26(40)34-21-13-20(28(29,30)31)14-22(15-21)38-8-6-37(7-9-38)10-11-41-3/h4-5,12-17H,6-11H2,1-3H3,(H,32,33)(H,34,40).

What are the key properties of N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 600.67 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 25171220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).