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

C49H39F3N8O7 — CID 87775759

IUPAC3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[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(NC(=O)O)[nH]c3c2)cc(C(F)(F)F)c1.NC(=O)CCc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H22N4O3.C24H17F3N4O4/c26-22(30)12-13-23-27-20-11-10-17(14-21(20)28-23)25(32)19-9-5-4-8-18(19)24(31)29(25)15-16-6-2-1-3-7-16;1-12-8-14(24(25,26)27)10-15(9-12)31-20(32)16-4-2-3-5-17(16)23(31,35)13-6-7-18-19(11-13)29-21(28-18)30-22(33)34/h1-11,14,32H,12-13,15H2,(H2,26,30)(H,27,28);2-11,35H,1H3,(H,33,34)(H2,28,29,30)
InChIKeyXTKYHJIVMXZARF-UHFFFAOYSA-N
MW908.89 g/mol
LogP7.66
Rot. Bonds9

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

3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 87775759) has the molecular formula C49H39F3N8O7 and a molecular weight of 908.89 g/mol. Its IUPAC name is 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID87775759
Molecular FormulaC49H39F3N8O7
Molecular Weight908.89 g/mol
Exact Mass908.29
IUPAC Name3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[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(NC(=O)O)[nH]c3c2)cc(C(F)(F)F)c1.NC(=O)CCc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H22N4O3.C24H17F3N4O4/c26-22(30)12-13-23-27-20-11-10-17(14-21(20)28-23)25(32)19-9-5-4-8-18(19)24(31)29(25)15-16-6-2-1-3-7-16;1-12-8-14(24(25,26)27)10-15(9-12)31-20(32)16-4-2-3-5-17(16)23(31,35)13-6-7-18-19(11-13)29-21(28-18)30-22(33)34/h1-11,14,32H,12-13,15H2,(H2,26,30)(H,27,28);2-11,35H,1H3,(H,33,34)(H2,28,29,30)
InChIKeyXTKYHJIVMXZARF-UHFFFAOYSA-N
XLogP7.66
TPSA230.86 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.89
LogP ≤ 57.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[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 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 87775759) is 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[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 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[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(NC(=O)O)[nH]c3c2)cc(C(F)(F)F)c1.NC(=O)CCc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is XTKYHJIVMXZARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3.C24H17F3N4O4/c26-22(30)12-13-23-27-20-11-10-17(14-21(20)28-23)25(32)19-9-5-4-8-18(19)24(31)29(25)15-16-6-2-1-3-7-16;1-12-8-14(24(25,26)27)10-15(9-12)31-20(32)16-4-2-3-5-17(16)23(31,35)13-6-7-18-19(11-13)29-21(28-18)30-22(33)34/h1-11,14,32H,12-13,15H2,(H2,26,30)(H,27,28);2-11,35H,1H3,(H,33,34)(H2,28,29,30).
What are the key properties of 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 908.89 g/mol, XLogP of 7.66, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 87775759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).