dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate

C116H138BrClCs2FN13O26 — CID 158227674

IUPACdicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C(=O)O.COC(=O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)OC(C)(C)C)[nH]2)c1.COC(=O)c1cccc(-c2cnc([C@H]3NCCC[C@H]3c3ccccc3)[nH]2)c1.COC(=O)c1cccc(C(=O)CBr)c1.COC(=O)c1cccc(C(=O)COC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)OC(C)(C)C)c1.N.O.O=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-]
InChIInChI=1S/C27H31N3O4.C27H31NO7.C22H23N3O2.C17H23NO4.C10H9BrO3.C10H7ClN4O2.CH3F.CH2O3.CH4.2Cs.H3N.H2O.H/c1-27(2,3)34-26(32)30-15-9-14-21(18-10-6-5-7-11-18)23(30)24-28-17-22(29-24)19-12-8-13-20(16-19)25(31)33-4;1-27(2,3)35-26(32)28-15-9-14-21(18-10-6-5-7-11-18)23(28)25(31)34-17-22(29)19-12-8-13-20(16-19)24(30)33-4;1-27-22(26)17-10-5-9-16(13-17)19-14-24-21(25-19)20-18(11-6-12-23-20)15-7-3-2-4-8-15;1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12;1-14-10(13)8-4-2-3-7(5-8)9(12)6-11;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;1-2;2-1-4-3;;;;;;/h5-8,10-13,16-17,21,23H,9,14-15H2,1-4H3,(H,28,29);5-8,10-13,16,21,23H,9,14-15,17H2,1-4H3;2-5,7-10,13-14,18,20,23H,6,11-12H2,1H3,(H,24,25);4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20);2-5H,6H2,1H3;1-6H,(H,16,17);1H3;1,3H;1H4;;;1H3;1H2;/q;;;;;;;;;2*+1;;;-1/p-1/b;;;;;4-1+;;;;;;;;/t2*21-,23-;18-,20-;13-,14-;;;;;;;;;;/m0000........../s1/i;;;;;;1D;;;;;;;
InChIKeyGLRKSZMYAVNSJL-WODZRDABSA-M
MW2531.62 g/mol
LogP14.01
Rot. Bonds23

About dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate

dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate (PubChem CID 158227674) has the molecular formula C116H138BrClCs2FN13O26 and a molecular weight of 2531.62 g/mol. Its IUPAC name is dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate.

Molecular Properties

Compound Namedicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate
PubChem CID158227674
Molecular FormulaC116H138BrClCs2FN13O26
Molecular Weight2531.62 g/mol
Exact Mass2528.69
IUPAC Namedicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C(=O)O.COC(=O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)OC(C)(C)C)[nH]2)c1.COC(=O)c1cccc(-c2cnc([C@H]3NCCC[C@H]3c3ccccc3)[nH]2)c1.COC(=O)c1cccc(C(=O)CBr)c1.COC(=O)c1cccc(C(=O)COC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)OC(C)(C)C)c1.N.O.O=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-]
InChIInChI=1S/C27H31N3O4.C27H31NO7.C22H23N3O2.C17H23NO4.C10H9BrO3.C10H7ClN4O2.CH3F.CH2O3.CH4.2Cs.H3N.H2O.H/c1-27(2,3)34-26(32)30-15-9-14-21(18-10-6-5-7-11-18)23(30)24-28-17-22(29-24)19-12-8-13-20(16-19)25(31)33-4;1-27(2,3)35-26(32)28-15-9-14-21(18-10-6-5-7-11-18)23(28)25(31)34-17-22(29)19-12-8-13-20(16-19)24(30)33-4;1-27-22(26)17-10-5-9-16(13-17)19-14-24-21(25-19)20-18(11-6-12-23-20)15-7-3-2-4-8-15;1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12;1-14-10(13)8-4-2-3-7(5-8)9(12)6-11;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;1-2;2-1-4-3;;;;;;/h5-8,10-13,16-17,21,23H,9,14-15H2,1-4H3,(H,28,29);5-8,10-13,16,21,23H,9,14-15,17H2,1-4H3;2-5,7-10,13-14,18,20,23H,6,11-12H2,1H3,(H,24,25);4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20);2-5H,6H2,1H3;1-6H,(H,16,17);1H3;1,3H;1H4;;;1H3;1H2;/q;;;;;;;;;2*+1;;;-1/p-1/b;;;;;4-1+;;;;;;;;/t2*21-,23-;18-,20-;13-,14-;;;;;;;;;;/m0000........../s1/i;;;;;;1D;;;;;;;
InChIKeyGLRKSZMYAVNSJL-WODZRDABSA-M
XLogP14.01
TPSA557.71 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002531.62
LogP ≤ 514.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
The IUPAC name of dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate (CID 158227674) is dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate.
What is the SMILES notation for dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
The canonical SMILES for dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate is C.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C(=O)O.COC(=O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)OC(C)(C)C)[nH]2)c1.COC(=O)c1cccc(-c2cnc([C@H]3NCCC[C@H]3c3ccccc3)[nH]2)c1.COC(=O)c1cccc(C(=O)CBr)c1.COC(=O)c1cccc(C(=O)COC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)OC(C)(C)C)c1.N.O.O=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
The InChIKey is GLRKSZMYAVNSJL-WODZRDABSA-M. The full InChI is InChI=1S/C27H31N3O4.C27H31NO7.C22H23N3O2.C17H23NO4.C10H9BrO3.C10H7ClN4O2.CH3F.CH2O3.CH4.2Cs.H3N.H2O.H/c1-27(2,3)34-26(32)30-15-9-14-21(18-10-6-5-7-11-18)23(30)24-28-17-22(29-24)19-12-8-13-20(16-19)25(31)33-4;1-27(2,3)35-26(32)28-15-9-14-21(18-10-6-5-7-11-18)23(28)25(31)34-17-22(29)19-12-8-13-20(16-19)24(30)33-4;1-27-22(26)17-10-5-9-16(13-17)19-14-24-21(25-19)20-18(11-6-12-23-20)15-7-3-2-4-8-15;1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12;1-14-10(13)8-4-2-3-7(5-8)9(12)6-11;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;1-2;2-1-4-3;;;;;;/h5-8,10-13,16-17,21,23H,9,14-15H2,1-4H3,(H,28,29);5-8,10-13,16,21,23H,9,14-15,17H2,1-4H3;2-5,7-10,13-14,18,20,23H,6,11-12H2,1H3,(H,24,25);4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20);2-5H,6H2,1H3;1-6H,(H,16,17);1H3;1,3H;1H4;;;1H3;1H2;/q;;;;;;;;;2*+1;;;-1/p-1/b;;;;;4-1+;;;;;;;;/t2*21-,23-;18-,20-;13-,14-;;;;;;;;;;/m0000........../s1/i;;;;;;1D;;;;;;;.
What are the key properties of dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate has a molecular weight of 2531.62 g/mol, XLogP of 14.01, 23 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate is sourced from PubChem (CID 158227674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).