5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

C45H49F3N8O7 — CID 155068235

IUPAC5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1ccc(N2CCN(CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C(C)(C)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C45H49F3N8O7/c1-28-8-9-34(23-35(28)43(61)56(27-57)37-10-11-39(58)52-41(37)60)54-12-13-55(44(3,4)26-54)16-19-63-42-38(53-14-17-62-18-15-53)21-31(24-50-42)36-22-33(25-49-29(36)2)51-40(59)30-6-5-7-32(20-30)45(46,47)48/h5-9,20-25,27,37H,10-19,26H2,1-4H3,(H,51,59)(H,52,58,60)
InChIKeyLEUJERBSABFMEE-UHFFFAOYSA-N
MW870.93 g/mol
LogP5.25
Rot. Bonds12

About 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (PubChem CID 155068235) has the molecular formula C45H49F3N8O7 and a molecular weight of 870.93 g/mol. Its IUPAC name is 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

Compound Name5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
PubChem CID155068235
Molecular FormulaC45H49F3N8O7
Molecular Weight870.93 g/mol
Exact Mass870.37
IUPAC Name5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1ccc(N2CCN(CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C(C)(C)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C45H49F3N8O7/c1-28-8-9-34(23-35(28)43(61)56(27-57)37-10-11-39(58)52-41(37)60)54-12-13-55(44(3,4)26-54)16-19-63-42-38(53-14-17-62-18-15-53)21-31(24-50-42)36-22-33(25-49-29(36)2)51-40(59)30-6-5-7-32(20-30)45(46,47)48/h5-9,20-25,27,37H,10-19,26H2,1-4H3,(H,51,59)(H,52,58,60)
InChIKeyLEUJERBSABFMEE-UHFFFAOYSA-N
XLogP5.25
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.93
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The IUPAC name of 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (CID 155068235) is 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.
What is the SMILES notation for 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The canonical SMILES for 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is Cc1ccc(N2CCN(CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C(C)(C)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The InChIKey is LEUJERBSABFMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N8O7/c1-28-8-9-34(23-35(28)43(61)56(27-57)37-10-11-39(58)52-41(37)60)54-12-13-55(44(3,4)26-54)16-19-63-42-38(53-14-17-62-18-15-53)21-31(24-50-42)36-22-33(25-49-29(36)2)51-40(59)30-6-5-7-32(20-30)45(46,47)48/h5-9,20-25,27,37H,10-19,26H2,1-4H3,(H,51,59)(H,52,58,60).
What are the key properties of 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide has a molecular weight of 870.93 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-dimethyl-4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 155068235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).