[(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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

C73H79Cl6F9N12O11 — CID 159023762

IUPAC[(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2COC(C)=O)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2COCc2ccccc2)ccc1Cl.COc1cc(N2CCNC[C@@H]2COCc2ccccc2)ccc1Cl.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C26H27Cl2F3N4O3.C21H23Cl2F3N4O4.C19H23ClN2O2.C7H6ClF3N2O2/c1-17-24(28)25(26(29,30)31)32-35(17)14-23(36)33-10-11-34(19-8-9-21(27)22(12-19)37-2)20(13-33)16-38-15-18-6-4-3-5-7-18;1-12-19(23)20(21(24,25)26)27-30(12)10-18(32)28-6-7-29(15(9-28)11-34-13(2)31)14-4-5-16(22)17(8-14)33-3;1-23-19-11-16(7-8-18(19)20)22-10-9-21-12-17(22)14-24-13-15-5-3-2-4-6-15;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-9,12,20H,10-11,13-16H2,1-2H3;4-5,8,15H,6-7,9-11H2,1-3H3;2-8,11,17,21H,9-10,12-14H2,1H3;2H2,1H3,(H,14,15)/t20-;15-;17-;/m111./s1
InChIKeyJUAOBZUPNSHGKK-TYNVOUCESA-N
MW1684.21 g/mol
LogP14.56
Rot. Bonds22

About [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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

[(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 159023762) has the molecular formula C73H79Cl6F9N12O11 and a molecular weight of 1684.21 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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[(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 CID159023762
Molecular FormulaC73H79Cl6F9N12O11
Molecular Weight1684.21 g/mol
Exact Mass1680.40
IUPAC Name[(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2COC(C)=O)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2COCc2ccccc2)ccc1Cl.COc1cc(N2CCNC[C@@H]2COCc2ccccc2)ccc1Cl.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C26H27Cl2F3N4O3.C21H23Cl2F3N4O4.C19H23ClN2O2.C7H6ClF3N2O2/c1-17-24(28)25(26(29,30)31)32-35(17)14-23(36)33-10-11-34(19-8-9-21(27)22(12-19)37-2)20(13-33)16-38-15-18-6-4-3-5-7-18;1-12-19(23)20(21(24,25)26)27-30(12)10-18(32)28-6-7-29(15(9-28)11-34-13(2)31)14-4-5-16(22)17(8-14)33-3;1-23-19-11-16(7-8-18(19)20)22-10-9-21-12-17(22)14-24-13-15-5-3-2-4-6-15;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-9,12,20H,10-11,13-16H2,1-2H3;4-5,8,15H,6-7,9-11H2,1-3H3;2-8,11,17,21H,9-10,12-14H2,1H3;2H2,1H3,(H,14,15)/t20-;15-;17-;/m111./s1
InChIKeyJUAOBZUPNSHGKK-TYNVOUCESA-N
XLogP14.56
TPSA225.58 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.21
LogP ≤ 514.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 with MolForge

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Related Compounds

1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70851829
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone
CID 163792870
1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 68652948
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
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719253
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate
CID 159956520
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
CID 142843212
1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 24863461
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 159023762) is [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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@@H]2COC(C)=O)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2COCc2ccccc2)ccc1Cl.COc1cc(N2CCNC[C@@H]2COCc2ccccc2)ccc1Cl.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.
What is the InChIKey of [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 JUAOBZUPNSHGKK-TYNVOUCESA-N. The full InChI is InChI=1S/C26H27Cl2F3N4O3.C21H23Cl2F3N4O4.C19H23ClN2O2.C7H6ClF3N2O2/c1-17-24(28)25(26(29,30)31)32-35(17)14-23(36)33-10-11-34(19-8-9-21(27)22(12-19)37-2)20(13-33)16-38-15-18-6-4-3-5-7-18;1-12-19(23)20(21(24,25)26)27-30(12)10-18(32)28-6-7-29(15(9-28)11-34-13(2)31)14-4-5-16(22)17(8-14)33-3;1-23-19-11-16(7-8-18(19)20)22-10-9-21-12-17(22)14-24-13-15-5-3-2-4-6-15;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-9,12,20H,10-11,13-16H2,1-2H3;4-5,8,15H,6-7,9-11H2,1-3H3;2-8,11,17,21H,9-10,12-14H2,1H3;2H2,1H3,(H,14,15)/t20-;15-;17-;/m111./s1.
What are the key properties of [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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?
[(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 1684.21 g/mol, XLogP of 14.56, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-3-methoxyphenyl)-4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-2-yl]methyl acetate;(2R)-1-(4-chloro-3-methoxyphenyl)-2-(phenylmethoxymethyl)piperazine;1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-(phenylmethoxymethyl)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 159023762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).