[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

C32H25F3N4O7 — CID 67044431

IUPAC[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H24N4O5.C2HF3O2/c1-33(29(36)37)28-31-25-15-14-20(16-26(25)32-28)30(38)24-13-6-5-12-23(24)27(35)34(30)21-10-7-11-22(17-21)39-18-19-8-3-2-4-9-19;3-2(4,5)1(6)7/h2-17,38H,18H2,1H3,(H,31,32)(H,36,37);(H,6,7)
InChIKeyBCGCLYNHJKCEPI-UHFFFAOYSA-N
MW634.57 g/mol
LogP5.74
Rot. Bonds6

About [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 67044431) has the molecular formula C32H25F3N4O7 and a molecular weight of 634.57 g/mol. Its IUPAC name is [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID67044431
Molecular FormulaC32H25F3N4O7
Molecular Weight634.57 g/mol
Exact Mass634.17
IUPAC Name[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H24N4O5.C2HF3O2/c1-33(29(36)37)28-31-25-15-14-20(16-26(25)32-28)30(38)24-13-6-5-12-23(24)27(35)34(30)21-10-7-11-22(17-21)39-18-19-8-3-2-4-9-19;3-2(4,5)1(6)7/h2-17,38H,18H2,1H3,(H,31,32)(H,36,37);(H,6,7)
InChIKeyBCGCLYNHJKCEPI-UHFFFAOYSA-N
XLogP5.74
TPSA156.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 67044431) is [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BCGCLYNHJKCEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O5.C2HF3O2/c1-33(29(36)37)28-31-25-15-14-20(16-26(25)32-28)30(38)24-13-6-5-12-23(24)27(35)34(30)21-10-7-11-22(17-21)39-18-19-8-3-2-4-9-19;3-2(4,5)1(6)7/h2-17,38H,18H2,1H3,(H,31,32)(H,36,37);(H,6,7).
What are the key properties of [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 634.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67044431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).