C111H126BBrCl7F6N16NaO13 — CID 158244751
sodium;acetic acid;4-bromobenzene-1,2-diamine;tert-butyl N-[(4S)-4-methyl-5-[[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carbonyl]amino]pentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carboxamide;methane;methanol;4-(4-methylphenyl)benzene-1,2-diamine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3H-indole-2-carboxylic acid;6-(4-methylphenyl)-2-(trichloromethyl)-3H-indole;methyl 2,2,2-trichloroethanimidate;hydroxide;hydrochloride (PubChem CID 158244751) has the molecular formula C111H126BBrCl7F6N16NaO13 and a molecular weight of 2368.19 g/mol. Its IUPAC name is sodium;acetic acid;4-bromobenzene-1,2-diamine;tert-butyl N-[(4S)-4-methyl-5-[[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carbonyl]amino]pentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carboxamide;methane;methanol;4-(4-methylphenyl)benzene-1,2-diamine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3H-indole-2-carboxylic acid;6-(4-methylphenyl)-2-(trichloromethyl)-3H-indole;methyl 2,2,2-trichloroethanimidate;hydroxide;hydrochloride.
| Compound Name | sodium;acetic acid;4-bromobenzene-1,2-diamine;tert-butyl N-[(4S)-4-methyl-5-[[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carbonyl]amino]pentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carboxamide;methane;methanol;4-(4-methylphenyl)benzene-1,2-diamine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3H-indole-2-carboxylic acid;6-(4-methylphenyl)-2-(trichloromethyl)-3H-indole;methyl 2,2,2-trichloroethanimidate;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 158244751 |
| Molecular Formula | C111H126BBrCl7F6N16NaO13 |
| Molecular Weight | 2368.19 g/mol |
| Exact Mass | 2362.66 |
| IUPAC Name | sodium;acetic acid;4-bromobenzene-1,2-diamine;tert-butyl N-[(4S)-4-methyl-5-[[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carbonyl]amino]pentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-6-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-2-carboxamide;methane;methanol;4-(4-methylphenyl)benzene-1,2-diamine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3H-indole-2-carboxylic acid;6-(4-methylphenyl)-2-(trichloromethyl)-3H-indole;methyl 2,2,2-trichloroethanimidate;hydroxide;hydrochloride |
| SMILES | C.CC(=O)O.CO.C[C@@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1.Cc1ccc(-c2ccc(N)c(N)c2)cc1.Cc1ccc(-c2ccc3c(c2)N=C(C(=O)O)C3)cc1.Cc1ccc(-c2ccc3c(c2)N=C(C(Cl)(Cl)Cl)C3)cc1.Cc1ccc(B(O)O)cc1.Cl.NCCC[C@H](N)CNC(=O)c1nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1.Nc1ccc(Br)cc1N.[H]/N=C(\OC)C(Cl)(Cl)Cl.[Na+].[OH-] |
| InChI | InChI=1S/C26H31F3N4O3.C20H22F3N5O.C16H12Cl3N.C16H13NO2.C13H14N2.C7H9BO2.C6H7BrN2.C3H4Cl3NO.C2H4O2.CH4O.CH4.ClH.Na.H2O/c1-16(6-5-13-30-24(35)36-25(2,3)4)15-31-23(34)22-32-20-12-9-18(14-21(20)33-22)17-7-10-19(11-8-17)26(27,28)29;21-20(22,23)14-6-3-12(4-7-14)13-5-8-16-17(10-13)28-18(27-16)19(29)26-11-15(25)2-1-9-24;1-10-2-4-11(5-3-10)12-6-7-13-9-15(16(17,18)19)20-14(13)8-12;1-10-2-4-11(5-3-10)12-6-7-13-9-15(16(18)19)17-14(13)8-12;1-9-2-4-10(5-3-9)11-6-7-12(14)13(15)8-11;1-6-2-4-7(5-3-6)8(9)10;7-4-1-2-5(8)6(9)3-4;1-8-2(7)3(4,5)6;1-2(3)4;1-2;;;;/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,30,35)(H,31,34)(H,32,33);3-8,10,15H,1-2,9,11,24-25H2,(H,26,29)(H,27,28);2-8H,9H2,1H3;2-8H,9H2,1H3,(H,18,19);2-8H,14-15H2,1H3;2-5,9-10H,1H3;1-3H,8-9H2;7H,1H3;1H3,(H,3,4);2H,1H3;1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/b;;;;;;;7-2-;;;;;;/t16-;15-;;;;;;;;;;;;/m00............/s1 |
| InChIKey | SIEPAOPQXNCDMY-IIEBTBAFSA-M |
| XLogP | 21.68 |
| TPSA | 533.10 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2368.19 |
| LogP ≤ 5 | 21.68 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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