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;methane

C46H48F3N7O8 — CID 157187180

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;methane
SMILESC.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
InChIInChI=1S/C45H44F3N7O8.CH4/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);1H4
InChIKeyAPGJMUCWWGKHKZ-UHFFFAOYSA-N
MW883.92 g/mol
LogP5.56
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;methane

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;methane (PubChem CID 157187180) has the molecular formula C46H48F3N7O8 and a molecular weight of 883.92 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;methane.

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;methane
PubChem CID157187180
Molecular FormulaC46H48F3N7O8
Molecular Weight883.92 g/mol
Exact Mass883.35
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;methane
SMILESC.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
InChIInChI=1S/C45H44F3N7O8.CH4/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);1H4
InChIKeyAPGJMUCWWGKHKZ-UHFFFAOYSA-N
XLogP5.56
TPSA164.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.92
LogP ≤ 55.56
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;methane with MolForge

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Related Compounds

US11065231, Example 67
CID 138656676
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-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138656977
N-[5-[[4-[2-[2-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 155510495
US11065231, Example 7
CID 138620505
US11065231, Example 2
CID 138620549
US11065231, Example 1
CID 138620559
US11065231, Example 4
CID 138620567
US11065231, Example 10
CID 138620569
US11065231, Example 6
CID 138620614
US11065231, Example 5
CID 138657000
5-[2-[2-[2-[2-[2-[2-[2-[4-[6-(Dimethylamino)-2-fluoro-3-pyridinyl]phenyl]imidazo[1,2-a]pyridin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156368200
US11065231, Example 49
CID 138620557

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;methane?
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;methane (CID 157187180) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is APGJMUCWWGKHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F3N7O8.CH4/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);1H4.
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;methane?
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;methane has a molecular weight of 883.92 g/mol, XLogP of 5.56, 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;methane is sourced from PubChem (CID 157187180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).