[6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C25H14BrCl2F3N4O5 — CID 87247265

IUPAC[6-[2-(3-bromophenyl)-5,6-dichloro-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)c4cc(Cl)c(Cl)cc4C(=O)N3c3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C25H14BrCl2F3N4O5/c1-34(23(38)39)22-32-18-6-5-11(7-19(18)33-22)24(40-21(37)25(29,30)31)15-10-17(28)16(27)9-14(15)20(36)35(24)13-4-2-3-12(26)8-13/h2-10H,1H3,(H,32,33)(H,38,39)
InChIKeyDAMRQNKVYFQGQI-UHFFFAOYSA-N
MW658.21 g/mol
LogP6.71
Rot. Bonds4

About [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 87247265) has the molecular formula C25H14BrCl2F3N4O5 and a molecular weight of 658.21 g/mol. Its IUPAC name is [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID87247265
Molecular FormulaC25H14BrCl2F3N4O5
Molecular Weight658.21 g/mol
Exact Mass655.95
IUPAC Name[6-[2-(3-bromophenyl)-5,6-dichloro-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)c4cc(Cl)c(Cl)cc4C(=O)N3c3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C25H14BrCl2F3N4O5/c1-34(23(38)39)22-32-18-6-5-11(7-19(18)33-22)24(40-21(37)25(29,30)31)15-10-17(28)16(27)9-14(15)20(36)35(24)13-4-2-3-12(26)8-13/h2-10H,1H3,(H,32,33)(H,38,39)
InChIKeyDAMRQNKVYFQGQI-UHFFFAOYSA-N
XLogP6.71
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.21
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 87247265) is [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-(3-bromophenyl)-5,6-dichloro-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)c4cc(Cl)c(Cl)cc4C(=O)N3c3cccc(Br)c3)cc2[nH]1.
What is the InChIKey of [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is DAMRQNKVYFQGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrCl2F3N4O5/c1-34(23(38)39)22-32-18-6-5-11(7-19(18)33-22)24(40-21(37)25(29,30)31)15-10-17(28)16(27)9-14(15)20(36)35(24)13-4-2-3-12(26)8-13/h2-10H,1H3,(H,32,33)(H,38,39).
What are the key properties of [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 658.21 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-bromophenyl)-5,6-dichloro-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87247265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).