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

C45H52F6N14O4S — CID 158632915

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

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline (PubChem CID 158632915) has the molecular formula C45H52F6N14O4S and a molecular weight of 999.06 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline
• PubChem CID: 158632915
• Molecular Formula: C45H52F6N14O4S
• Molecular Weight: 999.06 g/mol
• Exact Mass: 998.39
• IUPAC Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(S(C)(=O)=O)n2)CC1.Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H24F3N7O.C16H22N6O3S.C7H6F3N/c1-14-11-15(2)32(29-14)20-13-19(31-9-7-30(8-10-31)16(3)33)27-21(28-20)26-18-6-4-5-17(12-18)22(23,24)25;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(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);9-10H,5-8H2,1-4H3;1-4H,11H2
• InChIKey: HZKJZGPHGCCYPF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 206.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.06
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline (CID 158632915) is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline.

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

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

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

The InChIKey is HZKJZGPHGCCYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O.C16H22N6O3S.C7H6F3N/c1-14-11-15(2)32(29-14)20-13-19(31-9-7-30(8-10-31)16(3)33)27-21(28-20)26-18-6-4-5-17(12-18)22(23,24)25;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(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);9-10H,5-8H2,1-4H3;1-4H,11H2.

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

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline has a molecular weight of 999.06 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone;3-(trifluoromethyl)aniline is sourced from PubChem (CID 158632915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).