N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

C29H31F3N8O2S — CID 58366603

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

N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366603) has the molecular formula C29H31F3N8O2S and a molecular weight of 612.68 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• PubChem CID: 58366603
• Molecular Formula: C29H31F3N8O2S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.22
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• SMILES: CCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(CC)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C29H31F3N8O2S/c1-4-26(41)35-28-33-16-25(43-28)23-17-40(37-36-23)24-12-19(7-6-18(24)3)27(42)34-21-13-20(29(30,31)32)14-22(15-21)39-10-8-38(5-2)9-11-39/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,34,42)(H,33,35,41)
• InChIKey: XMTPQYGVFHAFKK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366603) is N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

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

The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(CC)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

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

The InChIKey is XMTPQYGVFHAFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2S/c1-4-26(41)35-28-33-16-25(43-28)23-17-40(37-36-23)24-12-19(7-6-18(24)3)27(42)34-21-13-20(29(30,31)32)14-22(15-21)39-10-8-38(5-2)9-11-39/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,34,42)(H,33,35,41).

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

N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 612.68 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).