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

C29H33F3N8O2 — CID 58366332

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366332) 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]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366332
• 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]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CNCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C29H33F3N8O2/c1-19-4-5-21(14-27(19)40-18-26(36-37-40)24-17-34-38(3)20(24)2)28(41)35-23-7-6-22(25(15-23)29(30,31)32)16-33-8-9-39-10-12-42-13-11-39/h4-7,14-15,17-18,33H,8-13,16H2,1-3H3,(H,35,41)
• InChIKey: NCNJJRKEMOISHV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 102.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 58366332) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CNCCN3CCOCC3)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-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NCNJJRKEMOISHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-19-4-5-21(14-27(19)40-18-26(36-37-40)24-17-34-38(3)20(24)2)28(41)35-23-7-6-22(25(15-23)29(30,31)32)16-33-8-9-39-10-12-42-13-11-39/h4-7,14-15,17-18,33H,8-13,16H2,1-3H3,(H,35,41).

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 582.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 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]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).