3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H31F3N8O2 — CID 25170583

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 25170583) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 25170583
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CNCCN3CCCC3=O)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C29H31F3N8O2/c1-18-6-7-20(13-26(18)40-17-25(36-37-40)23-16-34-38(3)19(23)2)28(42)35-22-9-8-21(24(14-22)29(30,31)32)15-33-10-12-39-11-4-5-27(39)41/h6-9,13-14,16-17,33H,4-5,10-12,15H2,1-3H3,(H,35,42)
• InChIKey: DZXVGNYAAFSMTB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 25170583) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CNCCN3CCCC3=O)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is DZXVGNYAAFSMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-18-6-7-20(13-26(18)40-17-25(36-37-40)23-16-34-38(3)19(23)2)28(42)35-22-9-8-21(24(14-22)29(30,31)32)15-33-10-12-39-11-4-5-27(39)41/h6-9,13-14,16-17,33H,4-5,10-12,15H2,1-3H3,(H,35,42).

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 580.62 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).