2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate

C31H33F3N4O9 — CID 162327763

IUPAC2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
SMILESCC[n+]1c(CN2C(=O)c3ccccc3C2=O)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3C[C@@H](O)[C@H](O)C3)ccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33N4O7.C2HF3O2/c1-2-31-22-10-9-18(40-17-27(36)30-14-24(34)25(35)15-30)12-23(22)32(13-19-6-5-11-39-19)26(31)16-33-28(37)20-7-3-4-8-21(20)29(33)38;3-2(4,5)1(6)7/h3-4,7-10,12,19,24-25,34-35H,2,5-6,11,13-17H2,1H3;(H,6,7)/q+1;/p-1/t19-,24+,25+;/m0./s1
InChIKeyPODINTLLIZPESM-YQYXAGEFSA-M
MW662.62 g/mol
LogP0.17
Rot. Bonds8

About 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate

2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate (PubChem CID 162327763) has the molecular formula C31H33F3N4O9 and a molecular weight of 662.62 g/mol. Its IUPAC name is 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
PubChem CID162327763
Molecular FormulaC31H33F3N4O9
Molecular Weight662.62 g/mol
Exact Mass662.22
IUPAC Name2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
SMILESCC[n+]1c(CN2C(=O)c3ccccc3C2=O)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3C[C@@H](O)[C@H](O)C3)ccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33N4O7.C2HF3O2/c1-2-31-22-10-9-18(40-17-27(36)30-14-24(34)25(35)15-30)12-23(22)32(13-19-6-5-11-39-19)26(31)16-33-28(37)20-7-3-4-8-21(20)29(33)38;3-2(4,5)1(6)7/h3-4,7-10,12,19,24-25,34-35H,2,5-6,11,13-17H2,1H3;(H,6,7)/q+1;/p-1/t19-,24+,25+;/m0./s1
InChIKeyPODINTLLIZPESM-YQYXAGEFSA-M
XLogP0.17
TPSA165.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.62
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?
The IUPAC name of 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate (CID 162327763) is 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate is CC[n+]1c(CN2C(=O)c3ccccc3C2=O)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3C[C@@H](O)[C@H](O)C3)ccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?
The InChIKey is PODINTLLIZPESM-YQYXAGEFSA-M. The full InChI is InChI=1S/C29H33N4O7.C2HF3O2/c1-2-31-22-10-9-18(40-17-27(36)30-14-24(34)25(35)15-30)12-23(22)32(13-19-6-5-11-39-19)26(31)16-33-28(37)20-7-3-4-8-21(20)29(33)38;3-2(4,5)1(6)7/h3-4,7-10,12,19,24-25,34-35H,2,5-6,11,13-17H2,1H3;(H,6,7)/q+1;/p-1/t19-,24+,25+;/m0./s1.
What are the key properties of 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?
2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate has a molecular weight of 662.62 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 162327763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).