zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide

C113H102ClF8N11O4P4PdS2Zn — CID 160769090

IUPACzinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(C#N)n1.CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(Cl)n1.[C-]#N.[C-]#N.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H21F4N5O2S.C19H21ClF4N4O2S.4C18H15P.2CN.Pd.Zn/c1-12(2)17-11-28(13-4-5-15(21)18(8-13)32(3,30)31)6-7-29(17)19-26-10-14(20(22,23)24)16(9-25)27-19;1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;/h4-5,8,10,12,17H,6-7,11H2,1-3H3;4-5,8-9,11,15H,6-7,10H2,1-3H3;4*1-15H;;;;/q;;;;;;2*-1;;+2/t17-;15-;;;;;;;;/m00......../s1
InChIKeyMXWQJIDNFDNCMN-LGCRVBGBSA-N
MW2225.41 g/mol
LogP21.27
Rot. Bonds20

About zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide

zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide (PubChem CID 160769090) has the molecular formula C113H102ClF8N11O4P4PdS2Zn and a molecular weight of 2225.41 g/mol. Its IUPAC name is zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide.

Molecular Properties

Compound Namezinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide
PubChem CID160769090
Molecular FormulaC113H102ClF8N11O4P4PdS2Zn
Molecular Weight2225.41 g/mol
Exact Mass2221.44
IUPAC Namezinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(C#N)n1.CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(Cl)n1.[C-]#N.[C-]#N.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H21F4N5O2S.C19H21ClF4N4O2S.4C18H15P.2CN.Pd.Zn/c1-12(2)17-11-28(13-4-5-15(21)18(8-13)32(3,30)31)6-7-29(17)19-26-10-14(20(22,23)24)16(9-25)27-19;1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;/h4-5,8,10,12,17H,6-7,11H2,1-3H3;4-5,8-9,11,15H,6-7,10H2,1-3H3;4*1-15H;;;;/q;;;;;;2*-1;;+2/t17-;15-;;;;;;;;/m00......../s1
InChIKeyMXWQJIDNFDNCMN-LGCRVBGBSA-N
XLogP21.27
TPSA204.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002225.41
LogP ≤ 521.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide with MolForge

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Related Compounds

5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine;5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 161980028
5-Bromo-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine;5-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 161980029
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine
CID 162205015
4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 158307005
4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine
CID 160959505

Frequently Asked Questions

What is the IUPAC name of zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide?
The IUPAC name of zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide (CID 160769090) is zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide.
What is the SMILES notation for zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide?
The canonical SMILES for zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(C#N)n1.CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(Cl)n1.[C-]#N.[C-]#N.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide?
The InChIKey is MXWQJIDNFDNCMN-LGCRVBGBSA-N. The full InChI is InChI=1S/C20H21F4N5O2S.C19H21ClF4N4O2S.4C18H15P.2CN.Pd.Zn/c1-12(2)17-11-28(13-4-5-15(21)18(8-13)32(3,30)31)6-7-29(17)19-26-10-14(20(22,23)24)16(9-25)27-19;1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;/h4-5,8,10,12,17H,6-7,11H2,1-3H3;4-5,8-9,11,15H,6-7,10H2,1-3H3;4*1-15H;;;;/q;;;;;;2*-1;;+2/t17-;15-;;;;;;;;/m00......../s1.
What are the key properties of zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide?
zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide has a molecular weight of 2225.41 g/mol, XLogP of 21.27, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide is sourced from PubChem (CID 160769090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).