lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride

C188H224Cl4CuF20LiN29O53 — CID 158529909

IUPAClithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)O.CCOC(C)=O.CO.COC(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)OC(C)(C)C.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.Cl.Cl.Cl.Cl.O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1C(=O)O)c1cc(-c2ccccc2)n[nH]1.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1.O=C(O)C1CNCCN1.O=C(O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)c1cc(F)ccc1C(F)(F)F.[Cu].[Li+].[OH-]
InChIInChI=1S/C26H23F4N5O5.C25H21F4N5O5.C19H22F4N2O5.C19H26N2O6.C18H24N2O6.C14H14F4N2O3.2C13H16N2O4.C12H11N3O3.C11H20N2O4.C8H4F4O2.C5H10N2O2.C4H8O2.CH4O.4ClH.Cu.Li.H2O/c1-40-25(39)21-14-34(24(38)17-11-16(27)7-8-18(17)26(28,29)30)9-10-35(21)22(36)13-31-23(37)20-12-19(32-33-20)15-5-3-2-4-6-15;26-15-6-7-17(25(27,28)29)16(10-15)23(37)33-8-9-34(20(13-33)24(38)39)21(35)12-30-22(36)19-11-18(31-32-19)14-4-2-1-3-5-14;1-18(2,3)30-17(28)25-8-7-24(10-14(25)16(27)29-4)15(26)12-9-11(20)5-6-13(12)19(21,22)23;1-19(2,3)27-18(24)21-11-10-20(12-15(21)16(22)25-4)17(23)26-13-14-8-6-5-7-9-14;1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13;1-23-13(22)11-7-20(5-4-19-11)12(21)9-6-8(15)2-3-10(9)14(16,17)18;2*16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10;16-11(17)7-13-12(18)10-6-9(14-15-10)8-4-2-1-3-5-8;1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4;9-4-1-2-6(8(10,11)12)5(3-4)7(13)14;8-5(9)4-3-6-1-2-7-4;1-3-6-4(2)5;1-2;;;;;;;/h2-8,11-12,21H,9-10,13-14H2,1H3,(H,31,37)(H,32,33);1-7,10-11,20H,8-9,12-13H2,(H,30,36)(H,31,32)(H,38,39);5-6,9,14H,7-8,10H2,1-4H3;5-9,15H,10-13H2,1-4H3;4-8,14H,9-12H2,1-3H3,(H,21,22);2-3,6,11,19H,4-5,7H2,1H3;2*1-5,11,14H,6-9H2,(H,16,17);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);8,12H,5-7H2,1-4H3;1-3H,(H,13,14);4,6-7H,1-3H2,(H,8,9);3H2,1-2H3;2H,1H3;4*1H;;;1H2/q;;;;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyUVUPYDFFOGBVFN-UHFFFAOYSA-M
MW4330.27 g/mol
LogP16.64
Rot. Bonds36

About lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride

lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride (PubChem CID 158529909) has the molecular formula C188H224Cl4CuF20LiN29O53 and a molecular weight of 4330.27 g/mol. Its IUPAC name is lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride.

Molecular Properties

Compound Namelithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride
PubChem CID158529909
Molecular FormulaC188H224Cl4CuF20LiN29O53
Molecular Weight4330.27 g/mol
Exact Mass4325.36
IUPAC Namelithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)O.CCOC(C)=O.CO.COC(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)OC(C)(C)C.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.Cl.Cl.Cl.Cl.O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1C(=O)O)c1cc(-c2ccccc2)n[nH]1.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1.O=C(O)C1CNCCN1.O=C(O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)c1cc(F)ccc1C(F)(F)F.[Cu].[Li+].[OH-]
InChIInChI=1S/C26H23F4N5O5.C25H21F4N5O5.C19H22F4N2O5.C19H26N2O6.C18H24N2O6.C14H14F4N2O3.2C13H16N2O4.C12H11N3O3.C11H20N2O4.C8H4F4O2.C5H10N2O2.C4H8O2.CH4O.4ClH.Cu.Li.H2O/c1-40-25(39)21-14-34(24(38)17-11-16(27)7-8-18(17)26(28,29)30)9-10-35(21)22(36)13-31-23(37)20-12-19(32-33-20)15-5-3-2-4-6-15;26-15-6-7-17(25(27,28)29)16(10-15)23(37)33-8-9-34(20(13-33)24(38)39)21(35)12-30-22(36)19-11-18(31-32-19)14-4-2-1-3-5-14;1-18(2,3)30-17(28)25-8-7-24(10-14(25)16(27)29-4)15(26)12-9-11(20)5-6-13(12)19(21,22)23;1-19(2,3)27-18(24)21-11-10-20(12-15(21)16(22)25-4)17(23)26-13-14-8-6-5-7-9-14;1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13;1-23-13(22)11-7-20(5-4-19-11)12(21)9-6-8(15)2-3-10(9)14(16,17)18;2*16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10;16-11(17)7-13-12(18)10-6-9(14-15-10)8-4-2-1-3-5-8;1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4;9-4-1-2-6(8(10,11)12)5(3-4)7(13)14;8-5(9)4-3-6-1-2-7-4;1-3-6-4(2)5;1-2;;;;;;;/h2-8,11-12,21H,9-10,13-14H2,1H3,(H,31,37)(H,32,33);1-7,10-11,20H,8-9,12-13H2,(H,30,36)(H,31,32)(H,38,39);5-6,9,14H,7-8,10H2,1-4H3;5-9,15H,10-13H2,1-4H3;4-8,14H,9-12H2,1-3H3,(H,21,22);2-3,6,11,19H,4-5,7H2,1H3;2*1-5,11,14H,6-9H2,(H,16,17);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);8,12H,5-7H2,1-4H3;1-3H,(H,13,14);4,6-7H,1-3H2,(H,8,9);3H2,1-2H3;2H,1H3;4*1H;;;1H2/q;;;;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyUVUPYDFFOGBVFN-UHFFFAOYSA-M
XLogP16.64
TPSA1072.83 Ų
H-Bond Donors20
H-Bond Acceptors55
Rotatable Bonds36
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004330.27
LogP ≤ 516.64
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1055

Analyze lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethanone;2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;ethyl 2,4-dioxo-4-phenylbutanoate;1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-(3-phenyl-1H-pyrazol-5-yl)butane-1,4-dione;N-[2-[4-(2-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-2H-pyrrole-5-carboxamide;methyl 3-phenyl-1H-pyrazole-5-carboxylate;1-phenylethanone;3-phenyl-1H-pyrazole-5-carboxylic acid;hydrochloride
CID 157073777
lithium;acetyl chloride;1-O-tert-butyl 3-O-methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1,3-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;ethanol;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;hydroxide;hydrochloride
CID 159418022
2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;ethyl 2,4-dioxo-4-phenylbutanoate;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide;methyl 3-phenyl-1H-pyrazole-5-carboxylate;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-1H-pyrazole-5-carboxylic acid;hydrochloride
CID 160104338
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate;2,6-dimethylpiperazine;(2,6-dimethylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;N-[2-[3,5-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;2-(trifluoromethyl)benzoic acid;2-(trifluoromethyl)benzoyl chloride;hydrochloride
CID 161528116
2-amino-1-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethanone;2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;ethyl 2,4-dioxo-4-phenylbutanoate;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide;methyl 3-phenyl-1H-pyrazole-5-carboxylate;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-1H-pyrazole-5-carboxylic acid;hydrochloride
CID 161627149

Frequently Asked Questions

What is the IUPAC name of lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride?
The IUPAC name of lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride (CID 158529909) is lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride.
What is the SMILES notation for lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride?
The canonical SMILES for lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)O.CCOC(C)=O.CO.COC(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)OC(C)(C)C.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.Cl.Cl.Cl.Cl.O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1C(=O)O)c1cc(-c2ccccc2)n[nH]1.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1.O=C(O)C1CNCCN1.O=C(O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)c1cc(F)ccc1C(F)(F)F.[Cu].[Li+].[OH-].
What is the InChIKey of lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride?
The InChIKey is UVUPYDFFOGBVFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23F4N5O5.C25H21F4N5O5.C19H22F4N2O5.C19H26N2O6.C18H24N2O6.C14H14F4N2O3.2C13H16N2O4.C12H11N3O3.C11H20N2O4.C8H4F4O2.C5H10N2O2.C4H8O2.CH4O.4ClH.Cu.Li.H2O/c1-40-25(39)21-14-34(24(38)17-11-16(27)7-8-18(17)26(28,29)30)9-10-35(21)22(36)13-31-23(37)20-12-19(32-33-20)15-5-3-2-4-6-15;26-15-6-7-17(25(27,28)29)16(10-15)23(37)33-8-9-34(20(13-33)24(38)39)21(35)12-30-22(36)19-11-18(31-32-19)14-4-2-1-3-5-14;1-18(2,3)30-17(28)25-8-7-24(10-14(25)16(27)29-4)15(26)12-9-11(20)5-6-13(12)19(21,22)23;1-19(2,3)27-18(24)21-11-10-20(12-15(21)16(22)25-4)17(23)26-13-14-8-6-5-7-9-14;1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13;1-23-13(22)11-7-20(5-4-19-11)12(21)9-6-8(15)2-3-10(9)14(16,17)18;2*16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10;16-11(17)7-13-12(18)10-6-9(14-15-10)8-4-2-1-3-5-8;1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4;9-4-1-2-6(8(10,11)12)5(3-4)7(13)14;8-5(9)4-3-6-1-2-7-4;1-3-6-4(2)5;1-2;;;;;;;/h2-8,11-12,21H,9-10,13-14H2,1H3,(H,31,37)(H,32,33);1-7,10-11,20H,8-9,12-13H2,(H,30,36)(H,31,32)(H,38,39);5-6,9,14H,7-8,10H2,1-4H3;5-9,15H,10-13H2,1-4H3;4-8,14H,9-12H2,1-3H3,(H,21,22);2-3,6,11,19H,4-5,7H2,1H3;2*1-5,11,14H,6-9H2,(H,16,17);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);8,12H,5-7H2,1-4H3;1-3H,(H,13,14);4,6-7H,1-3H2,(H,8,9);3H2,1-2H3;2H,1H3;4*1H;;;1H2/q;;;;;;;;;;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride?
lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride has a molecular weight of 4330.27 g/mol, XLogP of 16.64, 36 rotatable bonds, 20 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-O-benzyl 1-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate;1-O-tert-butyl 2-O-methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;copper;ethyl acetate;5-fluoro-2-(trifluoromethyl)benzoic acid;4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylic acid;methanol;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]-1-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;methyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;bis(4-phenylmethoxycarbonylpiperazine-2-carboxylic acid);2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid;piperazine-2-carboxylic acid;hydroxide;tetrahydrochloride is sourced from PubChem (CID 158529909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).