1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone

C43H46Cl4F6N8O5 — CID 158142864

About 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 158142864) has the molecular formula C43H46Cl4F6N8O5 and a molecular weight of 1010.69 g/mol. Its IUPAC name is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
• PubChem CID: 158142864
• Molecular Formula: C43H46Cl4F6N8O5
• Molecular Weight: 1010.69 g/mol
• Exact Mass: 1008.22
• IUPAC Name: 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)N2CCN(C)CC2)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H28Cl2F3N5O2.C19H18Cl2F3N3O3/c1-16-20(26)21(24(27,28)29)30-34(16)15-19(35)32-9-7-23(8-10-32,17-3-5-18(25)6-4-17)22(36)33-13-11-31(2)12-14-33;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12/h3-6H,7-15H2,1-2H3;2-5H,6-10H2,1H3,(H,29,30)
• InChIKey: FUDRQFBZAJGXQX-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.69
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?

The IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone (CID 158142864) is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?

The canonical SMILES for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)N2CCN(C)CC2)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?

The InChIKey is FUDRQFBZAJGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2F3N5O2.C19H18Cl2F3N3O3/c1-16-20(26)21(24(27,28)29)30-34(16)15-19(35)32-9-7-23(8-10-32,17-3-5-18(25)6-4-17)22(36)33-13-11-31(2)12-14-33;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12/h3-6H,7-15H2,1-2H3;2-5H,6-10H2,1H3,(H,29,30).

What are the key properties of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 1010.69 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 158142864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).