4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid

C45H46Cl2F3N9O3 — CID 169427718

About 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid

4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 169427718) has the molecular formula C45H46Cl2F3N9O3 and a molecular weight of 888.82 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 169427718
• Molecular Formula: C45H46Cl2F3N9O3
• Molecular Weight: 888.82 g/mol
• Exact Mass: 887.31
• IUPAC Name: 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Clc1ccc(-c2n[nH]c(C3CCC(N4CCCCC4)CC3)c2-c2ccncn2)cc1.O=C(O)C(F)(F)F.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
• InChI: InChI=1S/C24H28ClN5.C19H17ClN4O.C2HF3O2/c25-19-8-4-17(5-9-19)23-22(21-12-13-26-16-27-21)24(29-28-23)18-6-10-20(11-7-18)30-14-2-1-3-15-30;20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;3-2(4,5)1(6)7/h4-5,8-9,12-13,16,18,20H,1-3,6-7,10-11,14-15H2,(H,28,29);1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);(H,6,7)
• InChIKey: OHOZWMDCJQDETG-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 166.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.82
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid (CID 169427718) is 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid is Clc1ccc(-c2n[nH]c(C3CCC(N4CCCCC4)CC3)c2-c2ccncn2)cc1.O=C(O)C(F)(F)F.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.

What is the InChIKey of 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is OHOZWMDCJQDETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5.C19H17ClN4O.C2HF3O2/c25-19-8-4-17(5-9-19)23-22(21-12-13-26-16-27-21)24(29-28-23)18-6-10-20(11-7-18)30-14-2-1-3-15-30;20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;3-2(4,5)1(6)7/h4-5,8-9,12-13,16,18,20H,1-3,6-7,10-11,14-15H2,(H,28,29);1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);(H,6,7).

What are the key properties of 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid?

4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 888.82 g/mol, XLogP of 10.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169427718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).