1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

C56H62F6N14O2 — CID 159600390

About 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159600390) has the molecular formula C56H62F6N14O2 and a molecular weight of 1077.20 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159600390
• Molecular Formula: C56H62F6N14O2
• Molecular Weight: 1077.20 g/mol
• Exact Mass: 1076.51
• IUPAC Name: 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2NCCN(C)C)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C29H32F3N7O.C27H30F3N7O/c1-19-6-7-21(14-27(19)39-18-26(35-36-39)24-17-34-37(3)20(24)2)15-28(40)23-16-22(29(30,31)32)8-9-25(23)33-10-13-38-11-4-5-12-38;1-17-6-7-19(12-25(17)37-16-24(33-34-37)22-15-32-36(5)18(22)2)13-26(38)21-14-20(27(28,29)30)8-9-23(21)31-10-11-35(3)4/h6-9,14,16-18,33H,4-5,10-13,15H2,1-3H3;6-9,12,14-16,31H,10-11,13H2,1-5H3
• InChIKey: MLKBXCGMJXOKJB-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.20
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (CID 159600390) is 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2NCCN(C)C)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is MLKBXCGMJXOKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O.C27H30F3N7O/c1-19-6-7-21(14-27(19)39-18-26(35-36-39)24-17-34-37(3)20(24)2)15-28(40)23-16-22(29(30,31)32)8-9-25(23)33-10-13-38-11-4-5-12-38;1-17-6-7-19(12-25(17)37-16-24(33-34-37)22-15-32-36(5)18(22)2)13-26(38)21-14-20(27(28,29)30)8-9-23(21)31-10-11-35(3)4/h6-9,14,16-18,33H,4-5,10-13,15H2,1-3H3;6-9,12,14-16,31H,10-11,13H2,1-5H3.

What are the key properties of 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?

1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1077.20 g/mol, XLogP of 9.94, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159600390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).