1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea

C47H38F6N8O6 — CID 87760549

IUPAC1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1)N(CC(O)(C(F)(F)F)C(F)(F)F)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C47H38F6N8O6/c48-46(49,50)43(65,47(51,52)53)25-59(41-56-35-20-18-29(22-37(35)57-41)45(67)33-16-7-5-14-31(33)38(62)60(45)23-26-9-2-1-3-10-26)42(64)58-40-54-34-19-17-28(21-36(34)55-40)44(66)32-15-6-4-13-30(32)39(63)61(44)24-27-11-8-12-27/h1-7,9-10,13-22,27,65-67H,8,11-12,23-25H2,(H,56,57)(H2,54,55,58,64)
InChIKeyLLOIKPKYSCCRTD-UHFFFAOYSA-N
MW924.86 g/mol
LogP7.63
Rot. Bonds10

About 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea

1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea (PubChem CID 87760549) has the molecular formula C47H38F6N8O6 and a molecular weight of 924.86 g/mol. Its IUPAC name is 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea.

Molecular Properties

Compound Name1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea
PubChem CID87760549
Molecular FormulaC47H38F6N8O6
Molecular Weight924.86 g/mol
Exact Mass924.28
IUPAC Name1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1)N(CC(O)(C(F)(F)F)C(F)(F)F)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C47H38F6N8O6/c48-46(49,50)43(65,47(51,52)53)25-59(41-56-35-20-18-29(22-37(35)57-41)45(67)33-16-7-5-14-31(33)38(62)60(45)23-26-9-2-1-3-10-26)42(64)58-40-54-34-19-17-28(21-36(34)55-40)44(66)32-15-6-4-13-30(32)39(63)61(44)24-27-11-8-12-27/h1-7,9-10,13-22,27,65-67H,8,11-12,23-25H2,(H,56,57)(H2,54,55,58,64)
InChIKeyLLOIKPKYSCCRTD-UHFFFAOYSA-N
XLogP7.63
TPSA191.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.86
LogP ≤ 57.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea?
The IUPAC name of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea (CID 87760549) is 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea.
What is the SMILES notation for 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea?
The canonical SMILES for 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1)N(CC(O)(C(F)(F)F)C(F)(F)F)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea?
The InChIKey is LLOIKPKYSCCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F6N8O6/c48-46(49,50)43(65,47(51,52)53)25-59(41-56-35-20-18-29(22-37(35)57-41)45(67)33-16-7-5-14-31(33)38(62)60(45)23-26-9-2-1-3-10-26)42(64)58-40-54-34-19-17-28(21-36(34)55-40)44(66)32-15-6-4-13-30(32)39(63)61(44)24-27-11-8-12-27/h1-7,9-10,13-22,27,65-67H,8,11-12,23-25H2,(H,56,57)(H2,54,55,58,64).
What are the key properties of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea?
1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea has a molecular weight of 924.86 g/mol, XLogP of 7.63, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]urea is sourced from PubChem (CID 87760549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).