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

C26H18ClF3N4O5 — CID 67044348

IUPAC[6-[2-[(3-chlorophenyl)methyl]-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)N3Cc3cccc(Cl)c3)cc2[nH]1
InChIInChI=1S/C26H18ClF3N4O5/c1-33(24(37)38)23-31-19-10-9-15(12-20(19)32-23)25(39-22(36)26(28,29)30)18-8-3-2-7-17(18)21(35)34(25)13-14-5-4-6-16(27)11-14/h2-12H,13H2,1H3,(H,31,32)(H,37,38)
InChIKeyKVWLRHDCDNETTK-UHFFFAOYSA-N
MW558.90 g/mol
LogP5.29
Rot. Bonds5

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

[6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044348) has the molecular formula C26H18ClF3N4O5 and a molecular weight of 558.90 g/mol. Its IUPAC name is [6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67044348
Molecular FormulaC26H18ClF3N4O5
Molecular Weight558.90 g/mol
Exact Mass558.09
IUPAC Name[6-[2-[(3-chlorophenyl)methyl]-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)N3Cc3cccc(Cl)c3)cc2[nH]1
InChIInChI=1S/C26H18ClF3N4O5/c1-33(24(37)38)23-31-19-10-9-15(12-20(19)32-23)25(39-22(36)26(28,29)30)18-8-3-2-7-17(18)21(35)34(25)13-14-5-4-6-16(27)11-14/h2-12H,13H2,1H3,(H,31,32)(H,37,38)
InChIKeyKVWLRHDCDNETTK-UHFFFAOYSA-N
XLogP5.29
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044348) is [6-[2-[(3-chlorophenyl)methyl]-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-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-[(3-chlorophenyl)methyl]-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)N3Cc3cccc(Cl)c3)cc2[nH]1.
What is the InChIKey of [6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is KVWLRHDCDNETTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O5/c1-33(24(37)38)23-31-19-10-9-15(12-20(19)32-23)25(39-22(36)26(28,29)30)18-8-3-2-7-17(18)21(35)34(25)13-14-5-4-6-16(27)11-14/h2-12H,13H2,1H3,(H,31,32)(H,37,38).
What are the key properties of [6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 558.90 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(3-chlorophenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).