N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C47H38F6N8O8 — CID 87760548

IUPACN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1.O=C1c2ccccc2C(O)(c2ccc3nc(NC(=O)C(O)(C(F)(F)F)C(F)(F)F)[nH]c3c2)N1Cc1ccccc1
InChIInChI=1S/C26H18F6N4O4.C21H20N4O4/c27-25(28,29)24(40,26(30,31)32)21(38)35-22-33-18-11-10-15(12-19(18)34-22)23(39)17-9-5-4-8-16(17)20(37)36(23)13-14-6-2-1-3-7-14;26-18-14-6-1-2-7-15(14)21(29,25(18)11-12-4-3-5-12)13-8-9-16-17(10-13)23-19(22-16)24-20(27)28/h1-12,39-40H,13H2,(H2,33,34,35,38);1-2,6-10,12,29H,3-5,11H2,(H,27,28)(H2,22,23,24)
InChIKeyOPCSUNXZJDCSKM-UHFFFAOYSA-N
MW956.86 g/mol
LogP7.31
Rot. Bonds9

About N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 87760548) has the molecular formula C47H38F6N8O8 and a molecular weight of 956.86 g/mol. Its IUPAC name is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID87760548
Molecular FormulaC47H38F6N8O8
Molecular Weight956.86 g/mol
Exact Mass956.27
IUPAC NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1.O=C1c2ccccc2C(O)(c2ccc3nc(NC(=O)C(O)(C(F)(F)F)C(F)(F)F)[nH]c3c2)N1Cc1ccccc1
InChIInChI=1S/C26H18F6N4O4.C21H20N4O4/c27-25(28,29)24(40,26(30,31)32)21(38)35-22-33-18-11-10-15(12-19(18)34-22)23(39)17-9-5-4-8-16(17)20(37)36(23)13-14-6-2-1-3-7-14;26-18-14-6-1-2-7-15(14)21(29,25(18)11-12-4-3-5-12)13-8-9-16-17(10-13)23-19(22-16)24-20(27)28/h1-12,39-40H,13H2,(H2,33,34,35,38);1-2,6-10,12,29H,3-5,11H2,(H,27,28)(H2,22,23,24)
InChIKeyOPCSUNXZJDCSKM-UHFFFAOYSA-N
XLogP7.31
TPSA237.10 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.86
LogP ≤ 57.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-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 N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 87760548) is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1.O=C1c2ccccc2C(O)(c2ccc3nc(NC(=O)C(O)(C(F)(F)F)C(F)(F)F)[nH]c3c2)N1Cc1ccccc1.
What is the InChIKey of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is OPCSUNXZJDCSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N4O4.C21H20N4O4/c27-25(28,29)24(40,26(30,31)32)21(38)35-22-33-18-11-10-15(12-19(18)34-22)23(39)17-9-5-4-8-16(17)20(37)36(23)13-14-6-2-1-3-7-14;26-18-14-6-1-2-7-15(14)21(29,25(18)11-12-4-3-5-12)13-8-9-16-17(10-13)23-19(22-16)24-20(27)28/h1-12,39-40H,13H2,(H2,33,34,35,38);1-2,6-10,12,29H,3-5,11H2,(H,27,28)(H2,22,23,24).
What are the key properties of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 956.86 g/mol, XLogP of 7.31, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanamide;[6-[2-(cyclobutylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 87760548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).