(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one

C116H93F21N16O12 — CID 158304846

IUPAC(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cc2nc3cc(F)c(C)cc3[nH]2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(C)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)O[C@@](C)(Cn2cnc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C33H26F6N4O4.2C21H17F4N3O2.C21H18F3N3O2.C20H15F4N3O2/c1-19-6-11-27-26(12-19)42-18-43(27)17-30(2,28(44)15-20-7-9-24(40-4)22(13-20)32(34,35)36)47-31(3,46)29(45)16-21-8-10-25(41-5)23(14-21)33(37,38)39;1-12-6-17-18(9-15(12)22)28(11-27-17)10-20(2,30)19(29)8-13-4-5-16(26-3)14(7-13)21(23,24)25;1-11-6-16-17(9-14(11)22)28-19(27-16)10-20(2,30)18(29)8-12-4-5-15(26-3)13(7-12)21(23,24)25;1-13-4-7-18-17(8-13)26-12-27(18)11-20(2,29)19(28)10-14-5-6-16(25-3)15(9-14)21(22,23)24;1-19(29,10-27-11-26-16-6-4-13(21)9-17(16)27)18(28)8-12-3-5-15(25-2)14(7-12)20(22,23)24/h6-14,18,46H,15-17H2,1-3H3;4-7,9,11,30H,8,10H2,1-2H3;4-7,9,30H,8,10H2,1-2H3,(H,27,28);4-9,12,29H,10-11H2,1-2H3;3-7,9,11,29H,8,10H2,1H3/t30-,31-;3*20-;19-/m00000/s1
InChIKeyGMYIUXJYOHFRGI-SUDFSFKSSA-N
MW2302.08 g/mol
LogP25.68
Rot. Bonds30

About (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one

(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one (PubChem CID 158304846) has the molecular formula C116H93F21N16O12 and a molecular weight of 2302.08 g/mol. Its IUPAC name is (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
PubChem CID158304846
Molecular FormulaC116H93F21N16O12
Molecular Weight2302.08 g/mol
Exact Mass2300.68
IUPAC Name(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cc2nc3cc(F)c(C)cc3[nH]2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(C)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)O[C@@](C)(Cn2cnc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C33H26F6N4O4.2C21H17F4N3O2.C21H18F3N3O2.C20H15F4N3O2/c1-19-6-11-27-26(12-19)42-18-43(27)17-30(2,28(44)15-20-7-9-24(40-4)22(13-20)32(34,35)36)47-31(3,46)29(45)16-21-8-10-25(41-5)23(14-21)33(37,38)39;1-12-6-17-18(9-15(12)22)28(11-27-17)10-20(2,30)19(29)8-13-4-5-16(26-3)14(7-13)21(23,24)25;1-11-6-16-17(9-14(11)22)28-19(27-16)10-20(2,30)18(29)8-12-4-5-15(26-3)13(7-12)21(23,24)25;1-13-4-7-18-17(8-13)26-12-27(18)11-20(2,29)19(28)10-14-5-6-16(25-3)15(9-14)21(22,23)24;1-19(29,10-27-11-26-16-6-4-13(21)9-17(16)27)18(28)8-12-3-5-15(25-2)14(7-12)20(22,23)24/h6-14,18,46H,15-17H2,1-3H3;4-7,9,11,30H,8,10H2,1-2H3;4-7,9,30H,8,10H2,1-2H3,(H,27,28);4-9,12,29H,10-11H2,1-2H3;3-7,9,11,29H,8,10H2,1H3/t30-,31-;3*20-;19-/m00000/s1
InChIKeyGMYIUXJYOHFRGI-SUDFSFKSSA-N
XLogP25.68
TPSA338.92 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002302.08
LogP ≤ 525.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one with MolForge

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Related Compounds

(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133969
(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157325601
(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157401054
lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 157568673
(3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 158013155
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole
CID 158199309
(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 158546859
lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane
CID 158711072
(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 159664940
(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 159744287
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;methane
CID 160017201
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one
CID 160061793

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
The IUPAC name of (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one (CID 158304846) is (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one.
What is the SMILES notation for (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
The canonical SMILES for (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cc2nc3cc(F)c(C)cc3[nH]2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(C)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)O[C@@](C)(Cn2cnc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
The InChIKey is GMYIUXJYOHFRGI-SUDFSFKSSA-N. The full InChI is InChI=1S/C33H26F6N4O4.2C21H17F4N3O2.C21H18F3N3O2.C20H15F4N3O2/c1-19-6-11-27-26(12-19)42-18-43(27)17-30(2,28(44)15-20-7-9-24(40-4)22(13-20)32(34,35)36)47-31(3,46)29(45)16-21-8-10-25(41-5)23(14-21)33(37,38)39;1-12-6-17-18(9-15(12)22)28(11-27-17)10-20(2,30)19(29)8-13-4-5-16(26-3)14(7-13)21(23,24)25;1-11-6-16-17(9-14(11)22)28-19(27-16)10-20(2,30)18(29)8-12-4-5-15(26-3)13(7-12)21(23,24)25;1-13-4-7-18-17(8-13)26-12-27(18)11-20(2,29)19(28)10-14-5-6-16(25-3)15(9-14)21(22,23)24;1-19(29,10-27-11-26-16-6-4-13(21)9-17(16)27)18(28)8-12-3-5-15(25-2)14(7-12)20(22,23)24/h6-14,18,46H,15-17H2,1-3H3;4-7,9,11,30H,8,10H2,1-2H3;4-7,9,30H,8,10H2,1-2H3,(H,27,28);4-9,12,29H,10-11H2,1-2H3;3-7,9,11,29H,8,10H2,1H3/t30-,31-;3*20-;19-/m00000/s1.
What are the key properties of (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one has a molecular weight of 2302.08 g/mol, XLogP of 25.68, 30 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one is sourced from PubChem (CID 158304846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).