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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone

C43H45Cl4F6N7O5 — CID 159372208

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-(piperidine-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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 159372208) has the molecular formula C43H45Cl4F6N7O5 and a molecular weight of 995.68 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-(piperidine-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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
• PubChem CID: 159372208
• Molecular Formula: C43H45Cl4F6N7O5
• Molecular Weight: 995.68 g/mol
• Exact Mass: 993.21
• 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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)N2CCCCC2)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H27Cl2F3N4O2.C19H18Cl2F3N3O3/c1-16-20(26)21(24(27,28)29)30-33(16)15-19(34)31-13-9-23(10-14-31,17-5-7-18(25)8-6-17)22(35)32-11-3-2-4-12-32;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/h5-8H,2-4,9-15H2,1H3;2-5H,6-10H2,1H3,(H,29,30)
• InChIKey: LJWQHPCPHNTXEG-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.68
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(piperidine-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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (CID 159372208) 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-(piperidine-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-(piperidine-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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)N2CCCCC2)(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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?

The InChIKey is LJWQHPCPHNTXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F3N4O2.C19H18Cl2F3N3O3/c1-16-20(26)21(24(27,28)29)30-33(16)15-19(34)31-13-9-23(10-14-31,17-5-7-18(25)8-6-17)22(35)32-11-3-2-4-12-32;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/h5-8H,2-4,9-15H2,1H3;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-(piperidine-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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 995.68 g/mol, XLogP of 9.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 159372208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).