N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C41H36F3N7O6 — CID 138620574

IUPACN-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H36F3N7O6/c42-41(43,44)27-6-4-5-26(22-27)36(53)47-40-45-32-21-25(9-12-33(32)50(40)28-7-2-1-3-8-28)24-49-17-15-48(16-18-49)19-20-57-29-10-11-30-31(23-29)39(56)51(38(30)55)34-13-14-35(52)46-37(34)54/h1-12,21-23,34H,13-20,24H2,(H,45,47,53)(H,46,52,54)
InChIKeySXKWEGQWMYXFIE-UHFFFAOYSA-N
MW779.78 g/mol
LogP4.89
Rot. Bonds10

About N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620574) has the molecular formula C41H36F3N7O6 and a molecular weight of 779.78 g/mol. Its IUPAC name is N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620574
Molecular FormulaC41H36F3N7O6
Molecular Weight779.78 g/mol
Exact Mass779.27
IUPAC NameN-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H36F3N7O6/c42-41(43,44)27-6-4-5-26(22-27)36(53)47-40-45-32-21-25(9-12-33(32)50(40)28-7-2-1-3-8-28)24-49-17-15-48(16-18-49)19-20-57-29-10-11-30-31(23-29)39(56)51(38(30)55)34-13-14-35(52)46-37(34)54/h1-12,21-23,34H,13-20,24H2,(H,45,47,53)(H,46,52,54)
InChIKeySXKWEGQWMYXFIE-UHFFFAOYSA-N
XLogP4.89
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.78
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620574) is N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SXKWEGQWMYXFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F3N7O6/c42-41(43,44)27-6-4-5-26(22-27)36(53)47-40-45-32-21-25(9-12-33(32)50(40)28-7-2-1-3-8-28)24-49-17-15-48(16-18-49)19-20-57-29-10-11-30-31(23-29)39(56)51(38(30)55)34-13-14-35(52)46-37(34)54/h1-12,21-23,34H,13-20,24H2,(H,45,47,53)(H,46,52,54).
What are the key properties of N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 779.78 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).