[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C25H16F4N4O5 — CID 67044422

IUPAC[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3ccccc3F)cc2[nH]1
InChIInChI=1S/C25H16F4N4O5/c1-32(23(36)37)22-30-17-11-10-13(12-18(17)31-22)24(38-21(35)25(27,28)29)15-7-3-2-6-14(15)20(34)33(24)19-9-5-4-8-16(19)26/h2-12H,1H3,(H,30,31)(H,36,37)
InChIKeyIWJMFXVFYYVDEW-UHFFFAOYSA-N
MW528.42 g/mol
LogP4.78
Rot. Bonds4

About [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044422) has the molecular formula C25H16F4N4O5 and a molecular weight of 528.42 g/mol. Its IUPAC name is [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67044422
Molecular FormulaC25H16F4N4O5
Molecular Weight528.42 g/mol
Exact Mass528.11
IUPAC Name[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3ccccc3F)cc2[nH]1
InChIInChI=1S/C25H16F4N4O5/c1-32(23(36)37)22-30-17-11-10-13(12-18(17)31-22)24(38-21(35)25(27,28)29)15-7-3-2-6-14(15)20(34)33(24)19-9-5-4-8-16(19)26/h2-12H,1H3,(H,30,31)(H,36,37)
InChIKeyIWJMFXVFYYVDEW-UHFFFAOYSA-N
XLogP4.78
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044422) is [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3ccccc3F)cc2[nH]1.
What is the InChIKey of [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is IWJMFXVFYYVDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O5/c1-32(23(36)37)22-30-17-11-10-13(12-18(17)31-22)24(38-21(35)25(27,28)29)15-7-3-2-6-14(15)20(34)33(24)19-9-5-4-8-16(19)26/h2-12H,1H3,(H,30,31)(H,36,37).
What are the key properties of [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 528.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).