[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate

C26H19F3N4O5 — CID 91398931

IUPAC[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3ccc(C)cc3)cc2[nH]1
InChIInChI=1S/C26H19F3N4O5/c1-14-7-10-16(11-8-14)33-21(34)17-5-3-4-6-18(17)25(33,38-22(35)26(27,28)29)15-9-12-19-20(13-15)31-23(30-19)32-24(36)37-2/h3-13H,1-2H3,(H2,30,31,32,36)
InChIKeyARPFHWAUXHSJQJ-UHFFFAOYSA-N
MW524.46 g/mol
LogP5.02
Rot. Bonds4

About [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate

[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91398931) has the molecular formula C26H19F3N4O5 and a molecular weight of 524.46 g/mol. Its IUPAC name is [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID91398931
Molecular FormulaC26H19F3N4O5
Molecular Weight524.46 g/mol
Exact Mass524.13
IUPAC Name[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3ccc(C)cc3)cc2[nH]1
InChIInChI=1S/C26H19F3N4O5/c1-14-7-10-16(11-8-14)33-21(34)17-5-3-4-6-18(17)25(33,38-22(35)26(27,28)29)15-9-12-19-20(13-15)31-23(30-19)32-24(36)37-2/h3-13H,1-2H3,(H2,30,31,32,36)
InChIKeyARPFHWAUXHSJQJ-UHFFFAOYSA-N
XLogP5.02
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate (CID 91398931) is [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate is COC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3ccc(C)cc3)cc2[nH]1.
What is the InChIKey of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ARPFHWAUXHSJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O5/c1-14-7-10-16(11-8-14)33-21(34)17-5-3-4-6-18(17)25(33,38-22(35)26(27,28)29)15-9-12-19-20(13-15)31-23(30-19)32-24(36)37-2/h3-13H,1-2H3,(H2,30,31,32,36).
What are the key properties of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 524.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-2-(4-methylphenyl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91398931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).