N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C50H37F6N9O9 — CID 87761956

IUPACN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESNC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1.O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H20F6N4O4.C23H17N5O5/c28-26(29,30)24(40,27(31,32)33)13-21(38)36-23-34-19-11-10-16(12-20(19)35-23)25(41)18-9-5-4-8-17(18)22(39)37(25)14-15-6-2-1-3-7-15;24-19(29)12-4-3-5-14(10-12)28-20(30)15-6-1-2-7-16(15)23(28,33)13-8-9-17-18(11-13)26-21(25-17)27-22(31)32/h1-12,40-41H,13-14H2,(H2,34,35,36,38);1-11,33H,(H2,24,29)(H,31,32)(H2,25,26,27)
InChIKeyPZKIEUYMNBAAOV-UHFFFAOYSA-N
MW1021.89 g/mol
LogP7.20
Rot. Bonds10

About N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 87761956) has the molecular formula C50H37F6N9O9 and a molecular weight of 1021.89 g/mol. Its IUPAC name is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID87761956
Molecular FormulaC50H37F6N9O9
Molecular Weight1021.89 g/mol
Exact Mass1021.26
IUPAC NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESNC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1.O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H20F6N4O4.C23H17N5O5/c28-26(29,30)24(40,27(31,32)33)13-21(38)36-23-34-19-11-10-16(12-20(19)35-23)25(41)18-9-5-4-8-17(18)22(39)37(25)14-15-6-2-1-3-7-15;24-19(29)12-4-3-5-14(10-12)28-20(30)15-6-1-2-7-16(15)23(28,33)13-8-9-17-18(11-13)26-21(25-17)27-22(31)32/h1-12,40-41H,13-14H2,(H2,34,35,36,38);1-11,33H,(H2,24,29)(H,31,32)(H2,25,26,27)
InChIKeyPZKIEUYMNBAAOV-UHFFFAOYSA-N
XLogP7.20
TPSA280.19 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.89
LogP ≤ 57.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 87761956) is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is NC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1.O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is PZKIEUYMNBAAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N4O4.C23H17N5O5/c28-26(29,30)24(40,27(31,32)33)13-21(38)36-23-34-19-11-10-16(12-20(19)35-23)25(41)18-9-5-4-8-17(18)22(39)37(25)14-15-6-2-1-3-7-15;24-19(29)12-4-3-5-14(10-12)28-20(30)15-6-1-2-7-16(15)23(28,33)13-8-9-17-18(11-13)26-21(25-17)27-22(31)32/h1-12,40-41H,13-14H2,(H2,34,35,36,38);1-11,33H,(H2,24,29)(H,31,32)(H2,25,26,27).
What are the key properties of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 1021.89 g/mol, XLogP of 7.20, 10 rotatable bonds, 9 hydrogen bond donors, and 10 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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 87761956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).