1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline

C44H49ClF6N14O2 — CID 159743269

About 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline (PubChem CID 159743269) has the molecular formula C44H49ClF6N14O2 and a molecular weight of 955.41 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline
• PubChem CID: 159743269
• Molecular Formula: C44H49ClF6N14O2
• Molecular Weight: 955.41 g/mol
• Exact Mass: 954.38
• IUPAC Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline
• SMILES: CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(Nc3cccc(C(F)(F)F)c3)nc(-n3nc(C)cc3C)n2)CC1.Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H24F3N7O.C15H19ClN6O.C7H6F3N/c1-14-11-15(2)32(29-14)21-27-19(26-18-6-4-5-17(12-18)22(23,24)25)13-20(28-21)31-9-7-30(8-10-31)16(3)33;1-10-8-11(2)22(19-10)15-17-13(16)9-14(18-15)21-6-4-20(5-7-21)12(3)23;8-7(9,10)5-2-1-3-6(11)4-5/h4-6,11-13H,7-10H2,1-3H3,(H,26,27,28);8-9H,4-7H2,1-3H3;1-4H,11H2
• InChIKey: NCSMZBDTZMXYJK-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 172.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.41
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline?

The IUPAC name of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline (CID 159743269) is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline.

What is the SMILES notation for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline?

The canonical SMILES for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline is CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(Nc3cccc(C(F)(F)F)c3)nc(-n3nc(C)cc3C)n2)CC1.Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline?

The InChIKey is NCSMZBDTZMXYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O.C15H19ClN6O.C7H6F3N/c1-14-11-15(2)32(29-14)21-27-19(26-18-6-4-5-17(12-18)22(23,24)25)13-20(28-21)31-9-7-30(8-10-31)16(3)33;1-10-8-11(2)22(19-10)15-17-13(16)9-14(18-15)21-6-4-20(5-7-21)12(3)23;8-7(9,10)5-2-1-3-6(11)4-5/h4-6,11-13H,7-10H2,1-3H3,(H,26,27,28);8-9H,4-7H2,1-3H3;1-4H,11H2.

What are the key properties of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline?

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline has a molecular weight of 955.41 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline is sourced from PubChem (CID 159743269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).