4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide

C28H27F3N10O — CID 71460801

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide (PubChem CID 71460801) has the molecular formula C28H27F3N10O and a molecular weight of 576.59 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide
• PubChem CID: 71460801
• Molecular Formula: C28H27F3N10O
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.23
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3ncnn3c2)nn1
• InChI: InChI=1S/C28H27F3N10O/c1-18-3-4-19(11-25(18)40-16-24(36-37-40)21-13-32-27-33-17-34-41(27)15-21)26(42)35-22-6-5-20(23(12-22)28(29,30)31)14-39-9-7-38(2)8-10-39/h3-6,11-13,15-17H,7-10,14H2,1-2H3,(H,35,42)
• InChIKey: MIARGORLLRWINC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 109.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide (CID 71460801) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3ncnn3c2)nn1.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide?

The InChIKey is MIARGORLLRWINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N10O/c1-18-3-4-19(11-25(18)40-16-24(36-37-40)21-13-32-27-33-17-34-41(27)15-21)26(42)35-22-6-5-20(23(12-22)28(29,30)31)14-39-9-7-38(2)8-10-39/h3-6,11-13,15-17H,7-10,14H2,1-2H3,(H,35,42).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide has a molecular weight of 576.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71460801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).