[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

C24H16F4N4O6 — CID 68656422

IUPAC[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C22H15FN4O4.C2HF3O2/c23-13-4-3-5-14(11-13)27-19(28)15-6-1-2-7-16(15)22(27,31)12-8-9-17-18(10-12)25-20(24-17)26-21(29)30;3-2(4,5)1(6)7/h1-11,31H,(H,29,30)(H2,24,25,26);(H,6,7)
InChIKeyQBOKFVNXQHYLMS-UHFFFAOYSA-N
MW532.41 g/mol
LogP4.28
Rot. Bonds3

About [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 68656422) has the molecular formula C24H16F4N4O6 and a molecular weight of 532.41 g/mol. Its IUPAC name is [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID68656422
Molecular FormulaC24H16F4N4O6
Molecular Weight532.41 g/mol
Exact Mass532.10
IUPAC Name[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C22H15FN4O4.C2HF3O2/c23-13-4-3-5-14(11-13)27-19(28)15-6-1-2-7-16(15)22(27,31)12-8-9-17-18(10-12)25-20(24-17)26-21(29)30;3-2(4,5)1(6)7/h1-11,31H,(H,29,30)(H2,24,25,26);(H,6,7)
InChIKeyQBOKFVNXQHYLMS-UHFFFAOYSA-N
XLogP4.28
TPSA155.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.41
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 68656422) is [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(F)c3)cc2[nH]1.
What is the InChIKey of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QBOKFVNXQHYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4.C2HF3O2/c23-13-4-3-5-14(11-13)27-19(28)15-6-1-2-7-16(15)22(27,31)12-8-9-17-18(10-12)25-20(24-17)26-21(29)30;3-2(4,5)1(6)7/h1-11,31H,(H,29,30)(H2,24,25,26);(H,6,7).
What are the key properties of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68656422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).