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

C127H140Cl2F12LiN25O32 — CID 159418022

IUPAClithium;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
SMILESCC(=O)Cl.CCO.COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CNCCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.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)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)c1cc(F)ccc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C26H23F4N5O5.C25H21F4N5O5.C23H29N5O6.C18H21N5O4.C12H11N3O3.C11H20N2O4.C8H4F4O2.C2H3ClO.C2H6O.ClH.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;1-23(2,3)34-22(32)27-10-11-28(18(14-27)21(31)33-4)19(29)13-24-20(30)17-12-16(25-26-17)15-8-6-5-7-9-15;1-27-18(26)15-10-19-7-8-23(15)16(24)11-20-17(25)14-9-13(21-22-14)12-5-3-2-4-6-12;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;1-2(3)4;1-2-3;;;/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);5-9,12,18H,10-11,13-14H2,1-4H3,(H,24,30)(H,25,26);2-6,9,15,19H,7-8,10-11H2,1H3,(H,20,25)(H,21,22);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);8,12H,5-7H2,1-4H3;1-3H,(H,13,14);1H3;3H,2H2,1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyUATGNBCETNAPBO-UHFFFAOYSA-M
MW2834.48 g/mol
LogP7.92
Rot. Bonds28

About 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

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 (PubChem CID 159418022) has the molecular formula C127H140Cl2F12LiN25O32 and a molecular weight of 2834.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID159418022
Molecular FormulaC127H140Cl2F12LiN25O32
Molecular Weight2834.48 g/mol
Exact Mass2831.94
IUPAC Namelithium;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
SMILESCC(=O)Cl.CCO.COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CNCCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.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)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)c1cc(F)ccc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C26H23F4N5O5.C25H21F4N5O5.C23H29N5O6.C18H21N5O4.C12H11N3O3.C11H20N2O4.C8H4F4O2.C2H3ClO.C2H6O.ClH.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;1-23(2,3)34-22(32)27-10-11-28(18(14-27)21(31)33-4)19(29)13-24-20(30)17-12-16(25-26-17)15-8-6-5-7-9-15;1-27-18(26)15-10-19-7-8-23(15)16(24)11-20-17(25)14-9-13(21-22-14)12-5-3-2-4-6-12;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;1-2(3)4;1-2-3;;;/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);5-9,12,18H,10-11,13-14H2,1-4H3,(H,24,30)(H,25,26);2-6,9,15,19H,7-8,10-11H2,1H3,(H,20,25)(H,21,22);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);8,12H,5-7H2,1-4H3;1-3H,(H,13,14);1H3;3H,2H2,1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyUATGNBCETNAPBO-UHFFFAOYSA-M
XLogP7.92
TPSA778.30 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002834.48
LogP ≤ 57.92
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Cl.CCO.COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CN(C(=O)c2cc(F)ccc2C(F)(F)F)CCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CNCCN1C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.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)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)c1cc(F)ccc1C(F)(F)F.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is UATGNBCETNAPBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23F4N5O5.C25H21F4N5O5.C23H29N5O6.C18H21N5O4.C12H11N3O3.C11H20N2O4.C8H4F4O2.C2H3ClO.C2H6O.ClH.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;1-23(2,3)34-22(32)27-10-11-28(18(14-27)21(31)33-4)19(29)13-24-20(30)17-12-16(25-26-17)15-8-6-5-7-9-15;1-27-18(26)15-10-19-7-8-23(15)16(24)11-20-17(25)14-9-13(21-22-14)12-5-3-2-4-6-12;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;1-2(3)4;1-2-3;;;/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);5-9,12,18H,10-11,13-14H2,1-4H3,(H,24,30)(H,25,26);2-6,9,15,19H,7-8,10-11H2,1H3,(H,20,25)(H,21,22);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);8,12H,5-7H2,1-4H3;1-3H,(H,13,14);1H3;3H,2H2,1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 2834.48 g/mol, XLogP of 7.92, 28 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159418022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).