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

C146H163F16N35O5 — CID 159331125

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

1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159331125) has the molecular formula C146H163F16N35O5 and a molecular weight of 2792.12 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159331125
• Molecular Formula: C146H163F16N35O5
• Molecular Weight: 2792.12 g/mol
• Exact Mass: 2790.33
• IUPAC Name: 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: CCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2F)CC1.Cc1ccc(CC(=O)c2cc(N3CCCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/2C30H34F3N7O.C29H31F4N7O.C29H32F3N7O.C28H32F3N7O/c1-19-7-8-22(13-27(19)40-18-26(35-36-40)24-17-34-38(5)21(24)3)14-29(41)23-15-25(30(31,32)33)20(2)28(16-23)39-10-6-9-37(4)11-12-39;1-19-7-8-22(13-28(19)40-18-27(36-37-40)24-17-35-38(4)21(24)3)14-29(41)23-15-25(30(31,32)33)20(2)26(16-23)34-9-12-39-10-5-6-11-39;1-5-38-8-10-39(11-9-38)26-15-21(14-23(28(26)30)29(31,32)33)27(41)13-20-7-6-18(2)25(12-20)40-17-24(35-36-40)22-16-34-37(4)19(22)3;1-18-6-7-21(12-26(18)39-17-25(34-35-39)23-16-33-37(5)20(23)3)13-28(40)22-14-24(29(30,31)32)19(2)27(15-22)38-10-8-36(4)9-11-38;1-17-7-8-20(11-26(17)38-16-25(34-35-38)22-15-33-37(6)19(22)3)12-27(39)21-13-23(28(29,30)31)18(2)24(14-21)32-9-10-36(4)5/h7-8,13,15-18H,6,9-12,14H2,1-5H3;7-8,13,15-18,34H,5-6,9-12,14H2,1-4H3;6-7,12,14-17H,5,8-11,13H2,1-4H3;6-7,12,14-17H,8-11,13H2,1-5H3;7-8,11,13-16,32H,9-10,12H2,1-6H3
• InChIKey: LEZGRMQULVWIFB-UHFFFAOYSA-N
• XLogP: 25.53
• TPSA: 377.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2792.12
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (CID 159331125) is 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is CCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2F)CC1.Cc1ccc(CC(=O)c2cc(N3CCCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is LEZGRMQULVWIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H34F3N7O.C29H31F4N7O.C29H32F3N7O.C28H32F3N7O/c1-19-7-8-22(13-27(19)40-18-26(35-36-40)24-17-34-38(5)21(24)3)14-29(41)23-15-25(30(31,32)33)20(2)28(16-23)39-10-6-9-37(4)11-12-39;1-19-7-8-22(13-28(19)40-18-27(36-37-40)24-17-35-38(4)21(24)3)14-29(41)23-15-25(30(31,32)33)20(2)26(16-23)34-9-12-39-10-5-6-11-39;1-5-38-8-10-39(11-9-38)26-15-21(14-23(28(26)30)29(31,32)33)27(41)13-20-7-6-18(2)25(12-20)40-17-24(35-36-40)22-16-34-37(4)19(22)3;1-18-6-7-21(12-26(18)39-17-25(34-35-39)23-16-33-37(5)20(23)3)13-28(40)22-14-24(29(30,31)32)19(2)27(15-22)38-10-8-36(4)9-11-38;1-17-7-8-20(11-26(17)38-16-25(34-35-38)22-15-33-37(6)19(22)3)12-27(39)21-13-23(28(29,30)31)18(2)24(14-21)32-9-10-36(4)5/h7-8,13,15-18H,6,9-12,14H2,1-5H3;7-8,13,15-18,34H,5-6,9-12,14H2,1-4H3;6-7,12,14-17H,5,8-11,13H2,1-4H3;6-7,12,14-17H,8-11,13H2,1-5H3;7-8,11,13-16,32H,9-10,12H2,1-6H3.

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

1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2792.12 g/mol, XLogP of 25.53, 37 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159331125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).