1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

C141H148F17N35O5 — CID 160932198

About 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 160932198) has the molecular formula C141H148F17N35O5 and a molecular weight of 2735.94 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-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-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 160932198
• Molecular Formula: C141H148F17N35O5
• Molecular Weight: 2735.94 g/mol
• Exact Mass: 2734.21
• IUPAC Name: 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-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.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
• InChI: InChI=1S/C29H31F4N7O.C29H30F3N7O.C28H31F4N7O.C28H28F3N7O.C27H28F3N7O/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;1-19-5-6-21(11-27(19)39-17-26(36-37-39)23-15-33-18-34-16-23)12-28(40)22-13-24(29(30,31)32)20(2)25(14-22)35-7-10-38-8-3-4-9-38;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;1-18-4-5-20(10-25(18)38-16-24(34-35-38)22-14-32-17-33-15-22)11-27(39)21-12-23(28(29,30)31)19(2)26(13-21)37-8-6-36(3)7-9-37;1-17-5-6-19(9-25(17)37-15-24(34-35-37)21-13-31-16-32-14-21)10-26(38)20-11-22(27(28,29)30)18(2)23(12-20)33-7-8-36(3)4/h6-7,12,14-17H,5,8-11,13H2,1-4H3;5-6,11,13-18,35H,3-4,7-10,12H2,1-2H3;7-8,11,13-16H,9-10,12H2,1-6H3;4-5,10,12-17H,6-9,11H2,1-3H3;5-6,9,11-16,33H,7-8,10H2,1-4H3
• InChIKey: STKJEVXZGKAFEL-UHFFFAOYSA-N
• XLogP: 24.46
• TPSA: 401.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 39
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2735.94
LogP ≤ 5	24.46
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-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-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-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (CID 160932198) is 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-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-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-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-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-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.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.

What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is STKJEVXZGKAFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O.C29H30F3N7O.C28H31F4N7O.C28H28F3N7O.C27H28F3N7O/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;1-19-5-6-21(11-27(19)39-17-26(36-37-39)23-15-33-18-34-16-23)12-28(40)22-13-24(29(30,31)32)20(2)25(14-22)35-7-10-38-8-3-4-9-38;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;1-18-4-5-20(10-25(18)38-16-24(34-35-38)22-14-32-17-33-15-22)11-27(39)21-12-23(28(29,30)31)19(2)26(13-21)37-8-6-36(3)7-9-37;1-17-5-6-19(9-25(17)37-15-24(34-35-37)21-13-31-16-32-14-21)10-26(38)20-11-22(27(28,29)30)18(2)23(12-20)33-7-8-36(3)4/h6-7,12,14-17H,5,8-11,13H2,1-4H3;5-6,11,13-18,35H,3-4,7-10,12H2,1-2H3;7-8,11,13-16H,9-10,12H2,1-6H3;4-5,10,12-17H,6-9,11H2,1-3H3;5-6,9,11-16,33H,7-8,10H2,1-4H3.

What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?

1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2735.94 g/mol, XLogP of 24.46, 39 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-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)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;1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[4-methyl-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160932198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).