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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine

C44H61ClF6N14O2 — CID 162047447

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 162047447) has the molecular formula C44H61ClF6N14O2 and a molecular weight of 967.51 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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine.

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine
• PubChem CID: 162047447
• Molecular Formula: C44H61ClF6N14O2
• Molecular Weight: 967.51 g/mol
• Exact Mass: 966.47
• 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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine
• SMILES: CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(NC3CCC(C(F)(F)F)CC3)nc(-n3nc(C)cc3C)n2)CC1.NC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C22H30F3N7O.C15H19ClN6O.C7H12F3N/c1-14-12-15(2)32(29-14)21-27-19(26-18-6-4-17(5-7-18)22(23,24)25)13-20(28-21)31-10-8-30(9-11-31)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)5-1-3-6(11)4-2-5/h12-13,17-18H,4-11H2,1-3H3,(H,26,27,28);8-9H,4-7H2,1-3H3;5-6H,1-4,11H2
• InChIKey: YYBUTIDIWCNWNV-UHFFFAOYSA-N
• XLogP: 7.15
• 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	967.51
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine?

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine (CID 162047447) 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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine.

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine?

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine is CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(NC3CCC(C(F)(F)F)CC3)nc(-n3nc(C)cc3C)n2)CC1.NC1CCC(C(F)(F)F)CC1.

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine?

The InChIKey is YYBUTIDIWCNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7O.C15H19ClN6O.C7H12F3N/c1-14-12-15(2)32(29-14)21-27-19(26-18-6-4-17(5-7-18)22(23,24)25)13-20(28-21)31-10-8-30(9-11-31)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)5-1-3-6(11)4-2-5/h12-13,17-18H,4-11H2,1-3H3,(H,26,27,28);8-9H,4-7H2,1-3H3;5-6H,1-4,11H2.

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine?

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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 967.51 g/mol, XLogP of 7.15, 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-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 162047447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).