1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C38H38Cl4F12N8O5 — CID 160791040

About 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 160791040) has the molecular formula C38H38Cl4F12N8O5 and a molecular weight of 1056.56 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• PubChem CID: 160791040
• Molecular Formula: C38H38Cl4F12N8O5
• Molecular Weight: 1056.56 g/mol
• Exact Mass: 1054.15
• IUPAC Name: 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C(C(F)(F)F)C2)ccc1Cl.COc1cc(N2CCNC(C(F)(F)F)C2)ccc1Cl.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O
• InChI: InChI=1S/C19H18Cl2F6N4O2.C12H14ClF3N2O.C7H6ClF3N2O2/c1-10-16(21)17(19(25,26)27)28-31(10)9-15(32)30-6-5-29(8-14(30)18(22,23)24)11-3-4-12(20)13(7-11)33-2;1-19-10-6-8(2-3-9(10)13)18-5-4-17-11(7-18)12(14,15)16;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-4,7,14H,5-6,8-9H2,1-2H3;2-3,6,11,17H,4-5,7H2,1H3;2H2,1H3,(H,14,15)
• InChIKey: SBVCSLDXBZQKOH-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 130.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.56
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?

The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 160791040) is 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?

The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C(C(F)(F)F)C2)ccc1Cl.COc1cc(N2CCNC(C(F)(F)F)C2)ccc1Cl.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.

What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?

The InChIKey is SBVCSLDXBZQKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F6N4O2.C12H14ClF3N2O.C7H6ClF3N2O2/c1-10-16(21)17(19(25,26)27)28-31(10)9-15(32)30-6-5-29(8-14(30)18(22,23)24)11-3-4-12(20)13(7-11)33-2;1-19-10-6-8(2-3-9(10)13)18-5-4-17-11(7-18)12(14,15)16;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-4,7,14H,5-6,8-9H2,1-2H3;2-3,6,11,17H,4-5,7H2,1H3;2H2,1H3,(H,14,15).

What are the key properties of 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?

1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 1056.56 g/mol, XLogP of 9.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 160791040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).