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

C27H29F3N8OS — CID 58366392

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

N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366392) has the molecular formula C27H29F3N8OS and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• PubChem CID: 58366392
• Molecular Formula: C27H29F3N8OS
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• SMILES: CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC)s5)nn4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H29F3N8OS/c1-4-36-7-9-37(10-8-36)21-13-19(27(28,29)30)12-20(14-21)33-25(39)18-6-5-17(2)23(11-18)38-16-22(34-35-38)24-15-32-26(31-3)40-24/h5-6,11-16H,4,7-10H2,1-3H3,(H,31,32)(H,33,39)
• InChIKey: AQWFXEADJRLMJH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	5.15
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-(methylamino)-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-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366392) is N-[3-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is AQWFXEADJRLMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8OS/c1-4-36-7-9-37(10-8-36)21-13-19(27(28,29)30)12-20(14-21)33-25(39)18-6-5-17(2)23(11-18)38-16-22(34-35-38)24-15-32-26(31-3)40-24/h5-6,11-16H,4,7-10H2,1-3H3,(H,31,32)(H,33,39).

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

N-[3-(4-ethylpiperazin-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 570.65 g/mol, XLogP of 5.15, 7 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-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).