3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C29H33F3N8O2 — CID 58367048

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58367048) has the molecular formula C29H33F3N8O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 58367048
• Molecular Formula: C29H33F3N8O2
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.27
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C29H33F3N8O2/c1-18-6-7-20(13-26(18)40-17-25(35-36-40)23-15-33-38(4)19(23)2)28(41)34-24-14-22(29(30,31)32)12-21(27(24)42-5)16-39-10-8-37(3)9-11-39/h6-7,12-15,17H,8-11,16H2,1-5H3,(H,34,41)
• InChIKey: LDHAWCXNQLEGLU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 93.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58367048) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.

What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is LDHAWCXNQLEGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-18-6-7-20(13-26(18)40-17-25(35-36-40)23-15-33-38(4)19(23)2)28(41)34-24-14-22(29(30,31)32)12-21(27(24)42-5)16-39-10-8-37(3)9-11-39/h6-7,12-15,17H,8-11,16H2,1-5H3,(H,34,41).

What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 582.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58367048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).