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

C45H44F3N7O8 — CID 138620579

IUPACN-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H44F3N7O8/c46-45(47,48)31-6-4-5-30(26-31)40(57)51-44-49-36-25-29(9-12-37(36)54(44)32-7-2-1-3-8-32)28-53-17-15-52(16-18-53)19-20-61-21-22-62-23-24-63-33-10-11-34-35(27-33)43(60)55(42(34)59)38-13-14-39(56)50-41(38)58/h1-12,25-27,38H,13-24,28H2,(H,49,51,57)(H,50,56,58)
InChIKeyDTKIEEITHLPLJM-UHFFFAOYSA-N
MW867.88 g/mol
LogP4.93
Rot. Bonds16

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

N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620579) has the molecular formula C45H44F3N7O8 and a molecular weight of 867.88 g/mol. Its IUPAC name is N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620579
Molecular FormulaC45H44F3N7O8
Molecular Weight867.88 g/mol
Exact Mass867.32
IUPAC NameN-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H44F3N7O8/c46-45(47,48)31-6-4-5-30(26-31)40(57)51-44-49-36-25-29(9-12-37(36)54(44)32-7-2-1-3-8-32)28-53-17-15-52(16-18-53)19-20-61-21-22-62-23-24-63-33-10-11-34-35(27-33)43(60)55(42(34)59)38-13-14-39(56)50-41(38)58/h1-12,25-27,38H,13-24,28H2,(H,49,51,57)(H,50,56,58)
InChIKeyDTKIEEITHLPLJM-UHFFFAOYSA-N
XLogP4.93
TPSA164.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.88
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620579) is N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCN4CCN(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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is DTKIEEITHLPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F3N7O8/c46-45(47,48)31-6-4-5-30(26-31)40(57)51-44-49-36-25-29(9-12-37(36)54(44)32-7-2-1-3-8-32)28-53-17-15-52(16-18-53)19-20-61-21-22-62-23-24-63-33-10-11-34-35(27-33)43(60)55(42(34)59)38-13-14-39(56)50-41(38)58/h1-12,25-27,38H,13-24,28H2,(H,49,51,57)(H,50,56,58).
What are the key properties of N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 867.88 g/mol, XLogP of 4.93, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).