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

C₄₄H₄₉Cl₃F₆N₈O₅ — CID 159943861

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

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 159943861) has the molecular formula C₄₄H₄₉Cl₃F₆N₈O₅ and a molecular weight of 990.27 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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 159943861
• Molecular Formula: C₄₄H₄₉Cl₃F₆N₈O₅
• Molecular Weight: 990.27 g/mol
• Exact Mass: 988.28
• IUPAC Name: 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: Cc1c(C(F)(F)F)nn(CC(=O)N2CCC(C(=O)N3CCN(C)CC3)(c3ccc(Cl)cc3)CC2)c1C.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H31ClF3N5O2.C19H18Cl2F3N3O3/c1-17-18(2)34(30-22(17)25(27,28)29)16-21(35)32-10-8-24(9-11-32,19-4-6-20(26)7-5-19)23(36)33-14-12-31(3)13-15-33;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/h4-7H,8-16H2,1-3H3;2-5H,6-10H2,1H3,(H,29,30)
• InChIKey: OBFSFMIIDAXLMB-UHFFFAOYSA-N
• XLogP: 7.67
• 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	990.27
LogP ≤ 5	7.67
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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 159943861) is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(C(F)(F)F)nn(CC(=O)N2CCC(C(=O)N3CCN(C)CC3)(c3ccc(Cl)cc3)CC2)c1C.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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is OBFSFMIIDAXLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N5O2.C19H18Cl2F3N3O3/c1-17-18(2)34(30-22(17)25(27,28)29)16-21(35)32-10-8-24(9-11-32,19-4-6-20(26)7-5-19)23(36)33-14-12-31(3)13-15-33;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/h4-7H,8-16H2,1-3H3;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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 990.27 g/mol, XLogP of 7.67, 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;1-[4-(4-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 159943861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159943861 — identifiers, structure, computed properties (public domain)

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