[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C46H32F3N7O6 — CID 135350258

IUPAC[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)c4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C46H32F3N7O6/c1-25-19-29(46(47,48)49)21-30(20-25)56-40(58)32-12-6-8-14-34(32)45(56,62)28-16-18-36-38(23-28)53-42(51-36)55(43(59)60)41-50-35-17-15-27(22-37(35)52-41)44(61)33-13-7-5-11-31(33)39(57)54(44)24-26-9-3-2-4-10-26/h2-23,61-62H,24H2,1H3,(H,50,52)(H,51,53)(H,59,60)
InChIKeyOHRSHLIUUJSZKN-UHFFFAOYSA-N
MW835.80 g/mol
LogP8.29
Rot. Bonds7

About [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 135350258) has the molecular formula C46H32F3N7O6 and a molecular weight of 835.80 g/mol. Its IUPAC name is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID135350258
Molecular FormulaC46H32F3N7O6
Molecular Weight835.80 g/mol
Exact Mass835.24
IUPAC Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)c4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C46H32F3N7O6/c1-25-19-29(46(47,48)49)21-30(20-25)56-40(58)32-12-6-8-14-34(32)45(56,62)28-16-18-36-38(23-28)53-42(51-36)55(43(59)60)41-50-35-17-15-27(22-37(35)52-41)44(61)33-13-7-5-11-31(33)39(57)54(44)24-26-9-3-2-4-10-26/h2-23,61-62H,24H2,1H3,(H,50,52)(H,51,53)(H,59,60)
InChIKeyOHRSHLIUUJSZKN-UHFFFAOYSA-N
XLogP8.29
TPSA178.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.80
LogP ≤ 58.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 135350258) is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is Cc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)c4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is OHRSHLIUUJSZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F3N7O6/c1-25-19-29(46(47,48)49)21-30(20-25)56-40(58)32-12-6-8-14-34(32)45(56,62)28-16-18-36-38(23-28)53-42(51-36)55(43(59)60)41-50-35-17-15-27(22-37(35)52-41)44(61)33-13-7-5-11-31(33)39(57)54(44)24-26-9-3-2-4-10-26/h2-23,61-62H,24H2,1H3,(H,50,52)(H,51,53)(H,59,60).
What are the key properties of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 835.80 g/mol, XLogP of 8.29, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 135350258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).