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

C25H27F3N8O — CID 25170581

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

N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25170581) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25170581
• Molecular Formula: C25H27F3N8O
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CNCCN)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C25H27F3N8O/c1-15-4-5-17(10-23(15)36-14-22(33-34-36)20-13-31-35(3)16(20)2)24(37)32-19-7-6-18(12-30-9-8-29)21(11-19)25(26,27)28/h4-7,10-11,13-14,30H,8-9,12,29H2,1-3H3,(H,32,37)
• InChIKey: OMMIIJPMWNSPMS-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 115.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	3.60
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-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25170581) is N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

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

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

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

The InChIKey is OMMIIJPMWNSPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-15-4-5-17(10-23(15)36-14-22(33-34-36)20-13-31-35(3)16(20)2)24(37)32-19-7-6-18(12-30-9-8-29)21(11-19)25(26,27)28/h4-7,10-11,13-14,30H,8-9,12,29H2,1-3H3,(H,32,37).

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

N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 512.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-aminoethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25170581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).