N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C26H28ClF3N8O — CID 25172463

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

N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25172463) has the molecular formula C26H28ClF3N8O and a molecular weight of 561.01 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25172463
• Molecular Formula: C26H28ClF3N8O
• Molecular Weight: 561.01 g/mol
• Exact Mass: 560.20
• IUPAC Name: N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: CNCCNCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C26H28ClF3N8O/c1-15-5-6-17(10-23(15)38-14-22(35-36-38)20-13-33-37(4)16(20)2)25(39)34-19-9-18(12-32-8-7-31-3)24(27)21(11-19)26(28,29)30/h5-6,9-11,13-14,31-32H,7-8,12H2,1-4H3,(H,34,39)
• InChIKey: AGXJKYMOBBKKNV-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 101.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.01
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
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 N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25172463) is N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is CNCCNCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1Cl.

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

The InChIKey is AGXJKYMOBBKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N8O/c1-15-5-6-17(10-23(15)38-14-22(35-36-38)20-13-33-37(4)16(20)2)25(39)34-19-9-18(12-32-8-7-31-3)24(27)21(11-19)26(28,29)30/h5-6,9-11,13-14,31-32H,7-8,12H2,1-4H3,(H,34,39).

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

N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 561.01 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25172463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).