3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline

C55H65F6N15O3 — CID 160752420

About 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline

3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline (PubChem CID 160752420) has the molecular formula C55H65F6N15O3 and a molecular weight of 1098.21 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline
• PubChem CID: 160752420
• Molecular Formula: C55H65F6N15O3
• Molecular Weight: 1098.21 g/mol
• Exact Mass: 1097.53
• IUPAC Name: 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline
• SMILES: CN(C)CCN(C)c1cc(C(=O)O)cc(C(F)(F)F)c1.Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(N)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C28H32F3N7O.C14H16N6.C13H17F3N2O2/c1-18-7-8-20(11-26(18)38-17-25(33-34-38)24-16-32-37(6)19(24)2)12-27(39)21-13-22(28(29,30)31)15-23(14-21)36(5)10-9-35(3)4;1-9-4-5-11(15)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;1-17(2)4-5-18(3)11-7-9(12(19)20)6-10(8-11)13(14,15)16/h7-8,11,13-17H,9-10,12H2,1-6H3;4-8H,15H2,1-3H3;6-8H,4-5H2,1-3H3,(H,19,20)
• InChIKey: RWZRSDDTPAVMCN-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 190.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.21
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline?

The IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline (CID 160752420) is 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline.

What is the SMILES notation for 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline?

The canonical SMILES for 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline is CN(C)CCN(C)c1cc(C(=O)O)cc(C(F)(F)F)c1.Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(N)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline?

The InChIKey is RWZRSDDTPAVMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O.C14H16N6.C13H17F3N2O2/c1-18-7-8-20(11-26(18)38-17-25(33-34-38)24-16-32-37(6)19(24)2)12-27(39)21-13-22(28(29,30)31)15-23(14-21)36(5)10-9-35(3)4;1-9-4-5-11(15)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;1-17(2)4-5-18(3)11-7-9(12(19)20)6-10(8-11)13(14,15)16/h7-8,11,13-17H,9-10,12H2,1-6H3;4-8H,15H2,1-3H3;6-8H,4-5H2,1-3H3,(H,19,20).

What are the key properties of 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline?

3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline has a molecular weight of 1098.21 g/mol, XLogP of 8.99, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzoic acid;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline is sourced from PubChem (CID 160752420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).