tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid

C54H50F8N8O7 — CID 158179665

IUPACtert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(N)nc3cc(F)ccc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F4N4O3.C19H21FN4O2.C8H5F3O2/c1-26(2,3)38-25(37)34(4)19-9-6-10-20(15-19)35-22-12-11-18(28)14-21(22)32-24(35)33-23(36)16-7-5-8-17(13-16)27(29,30)31;1-19(2,3)26-18(25)23(4)13-6-5-7-14(11-13)24-16-9-8-12(20)10-15(16)22-17(24)21;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-15H,1-4H3,(H,32,33,36);5-11H,1-4H3,(H2,21,22);1-4H,(H,12,13)
InChIKeyFYKRZTJFBHVOQZ-UHFFFAOYSA-N
MW1075.03 g/mol
LogP13.33
Rot. Bonds7

About tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid

tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid (PubChem CID 158179665) has the molecular formula C54H50F8N8O7 and a molecular weight of 1075.03 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid
PubChem CID158179665
Molecular FormulaC54H50F8N8O7
Molecular Weight1075.03 g/mol
Exact Mass1074.37
IUPAC Nametert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(N)nc3cc(F)ccc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F4N4O3.C19H21FN4O2.C8H5F3O2/c1-26(2,3)38-25(37)34(4)19-9-6-10-20(15-19)35-22-12-11-18(28)14-21(22)32-24(35)33-23(36)16-7-5-8-17(13-16)27(29,30)31;1-19(2,3)26-18(25)23(4)13-6-5-7-14(11-13)24-16-9-8-12(20)10-15(16)22-17(24)21;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-15H,1-4H3,(H,32,33,36);5-11H,1-4H3,(H2,21,22);1-4H,(H,12,13)
InChIKeyFYKRZTJFBHVOQZ-UHFFFAOYSA-N
XLogP13.33
TPSA187.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.03
LogP ≤ 513.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

2-[4-[[2-Propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 21479068
2-[4-[[2-Methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 21479097
[6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 67044599
2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572647
3-[2-Butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid;2,2,2-trifluoroacetic acid;hydrate
CID 67722051
2-[3-[2-Butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
CID 67722053
2-[4-[[2-Butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
CID 67771324
2-[4-[[2-Butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67771492
2-[4-[[6-(3-Benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67771600
tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate
CID 118118130
N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126705586
tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate
CID 138620589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid?
The IUPAC name of tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid (CID 158179665) is tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid?
The canonical SMILES for tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid is CN(C(=O)OC(C)(C)C)c1cccc(-n2c(N)nc3cc(F)ccc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1.O=C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid?
The InChIKey is FYKRZTJFBHVOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O3.C19H21FN4O2.C8H5F3O2/c1-26(2,3)38-25(37)34(4)19-9-6-10-20(15-19)35-22-12-11-18(28)14-21(22)32-24(35)33-23(36)16-7-5-8-17(13-16)27(29,30)31;1-19(2,3)26-18(25)23(4)13-6-5-7-14(11-13)24-16-9-8-12(20)10-15(16)22-17(24)21;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-15H,1-4H3,(H,32,33,36);5-11H,1-4H3,(H2,21,22);1-4H,(H,12,13).
What are the key properties of tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid?
tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid has a molecular weight of 1075.03 g/mol, XLogP of 13.33, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-5-fluorobenzimidazol-1-yl)phenyl]-N-methylcarbamate;tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate;3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158179665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).