N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide

C36H30F3N5O8 — CID 170182255

IUPACN-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide
SMILESO=C(COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1)NCCOCCOc1ccc2c(ccc3occ(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C36H30F3N5O8/c37-36(38,39)52-22-3-7-27-29(16-22)43-34(42-27)28-8-4-23(17-41-28)50-19-32(46)40-11-12-48-13-14-49-21-2-5-24-20(15-21)1-9-30-33(24)26(18-51-30)25-6-10-31(45)44-35(25)47/h1-5,7-9,15-18,25H,6,10-14,19H2,(H,40,46)(H,42,43)(H,44,45,47)
InChIKeyDGEDUSDXCMZSPV-UHFFFAOYSA-N
MW717.66 g/mol
LogP5.53
Rot. Bonds13

About N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide

N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide (PubChem CID 170182255) has the molecular formula C36H30F3N5O8 and a molecular weight of 717.66 g/mol. Its IUPAC name is N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide
PubChem CID170182255
Molecular FormulaC36H30F3N5O8
Molecular Weight717.66 g/mol
Exact Mass717.20
IUPAC NameN-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide
SMILESO=C(COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1)NCCOCCOc1ccc2c(ccc3occ(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C36H30F3N5O8/c37-36(38,39)52-22-3-7-27-29(16-22)43-34(42-27)28-8-4-23(17-41-28)50-19-32(46)40-11-12-48-13-14-49-21-2-5-24-20(15-21)1-9-30-33(24)26(18-51-30)25-6-10-31(45)44-35(25)47/h1-5,7-9,15-18,25H,6,10-14,19H2,(H,40,46)(H,42,43)(H,44,45,47)
InChIKeyDGEDUSDXCMZSPV-UHFFFAOYSA-N
XLogP5.53
TPSA166.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.66
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate
CID 158099480
3-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147267812
3-(7-bromobenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 172538516
bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium
CID 161029747
tert-butyl 4-[2-[1-[(3R)-2,6-dioxopiperidin-3-yl]furo[3,2-f]quinolin-7-yl]oxyethylamino]piperidine-1-carboxylate
CID 166645487
3-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147536967
N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]-2-piperazin-1-ylacetamide
CID 177117602
(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 158099478
(3S)-3-[7-(3-pyrrolidin-1-ylpropoxy)furo[3,2-f]quinolin-1-yl]piperidine-2,6-dione
CID 158167056
2-methoxy-N-methyl-N-[2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]ethyl]ethanamine
CID 155472720
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide?
The IUPAC name of N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide (CID 170182255) is N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide is O=C(COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1)NCCOCCOc1ccc2c(ccc3occ(C4CCC(=O)NC4=O)c32)c1.
What is the InChIKey of N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide?
The InChIKey is DGEDUSDXCMZSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N5O8/c37-36(38,39)52-22-3-7-27-29(16-22)43-34(42-27)28-8-4-23(17-41-28)50-19-32(46)40-11-12-48-13-14-49-21-2-5-24-20(15-21)1-9-30-33(24)26(18-51-30)25-6-10-31(45)44-35(25)47/h1-5,7-9,15-18,25H,6,10-14,19H2,(H,40,46)(H,42,43)(H,44,45,47).
What are the key properties of N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide?
N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide has a molecular weight of 717.66 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide is sourced from PubChem (CID 170182255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).