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

C27H33F3N8O — CID 162544565

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

N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide (PubChem CID 162544565) has the molecular formula C27H33F3N8O and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
• PubChem CID: 162544565
• Molecular Formula: C27H33F3N8O
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.27
• IUPAC Name: N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(NCCN(C)C)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1C
• InChI: InChI=1S/C27H33F3N8O/c1-17-7-8-19(13-25(17)38-16-24(34-37(38)6)21-15-32-36(5)18(21)2)26(39)33-20-9-10-23(31-11-12-35(3)4)22(14-20)27(28,29)30/h7-10,13-16,31,34H,11-12H2,1-6H3,(H,33,39)
• InChIKey: GFEXQYCUFPARNM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 80.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide (CID 162544565) is N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(NCCN(C)C)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1C.

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

The InChIKey is GFEXQYCUFPARNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O/c1-17-7-8-19(13-25(17)38-16-24(34-37(38)6)21-15-32-36(5)18(21)2)26(39)33-20-9-10-23(31-11-12-35(3)4)22(14-20)27(28,29)30/h7-10,13-16,31,34H,11-12H2,1-6H3,(H,33,39).

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

N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide has a molecular weight of 542.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 162544565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).