1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C57H62F8N14O2 — CID 161177915

About 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 161177915) has the molecular formula C57H62F8N14O2 and a molecular weight of 1127.20 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 161177915
• Molecular Formula: C57H62F8N14O2
• Molecular Weight: 1127.20 g/mol
• Exact Mass: 1126.51
• IUPAC Name: 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C29H31F4N7O.C28H31F4N7O/c1-18-6-7-20(12-25(18)40-17-24(35-36-40)22-16-34-38(4)19(22)2)13-27(41)21-14-23(29(31,32)33)28(30)26(15-21)39-9-5-8-37(3)10-11-39;1-17-7-8-19(11-24(17)39-16-23(34-35-39)21-15-33-38(6)18(21)2)12-26(40)20-13-22(28(30,31)32)27(29)25(14-20)37(5)10-9-36(3)4/h6-7,12,14-17H,5,8-11,13H2,1-4H3;7-8,11,13-16H,9-10,12H2,1-6H3
• InChIKey: USBDXEVQTIPPKR-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 144.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.20
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 161177915) is 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is USBDXEVQTIPPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O.C28H31F4N7O/c1-18-6-7-20(12-25(18)40-17-24(35-36-40)22-16-34-38(4)19(22)2)13-27(41)21-14-23(29(31,32)33)28(30)26(15-21)39-9-5-8-37(3)10-11-39;1-17-7-8-19(11-24(17)39-16-23(34-35-39)21-15-33-38(6)18(21)2)12-26(40)20-13-22(28(30,31)32)27(29)25(14-20)37(5)10-9-36(3)4/h6-7,12,14-17H,5,8-11,13H2,1-4H3;7-8,11,13-16H,9-10,12H2,1-6H3.

What are the key properties of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1127.20 g/mol, XLogP of 9.88, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-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-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161177915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).