5-[3,5-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 155068227

IUPAC5-[3,5-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(N2CC(C)N(CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C(C)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C45H49F3N8O7/c1-27-8-9-35(21-36(27)44(61)56(26-57)38-10-11-40(58)52-42(38)60)54-24-28(2)55(29(3)25-54)14-17-63-43-39(53-12-15-62-16-13-53)19-32(22-50-43)37-20-34(23-49-30(37)4)51-41(59)31-6-5-7-33(18-31)45(46,47)48/h5-9,18-23,26,28-29,38H,10-17,24-25H2,1-4H3,(H,51,59)(H,52,58,60)
InChIKeyDREJDSIZPWBCBL-UHFFFAOYSA-N
MW870.93 g/mol
LogP5.25
Rot. Bonds12

About 5-[3,5-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-[3,5-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 155068227) has the molecular formula C45H49F3N8O7 and a molecular weight of 870.93 g/mol. Its IUPAC name is 5-[3,5-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-[3,5-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 CID155068227
Molecular FormulaC45H49F3N8O7
Molecular Weight870.93 g/mol
Exact Mass870.37
IUPAC Name5-[3,5-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(N2CC(C)N(CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C(C)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C45H49F3N8O7/c1-27-8-9-35(21-36(27)44(61)56(26-57)38-10-11-40(58)52-42(38)60)54-24-28(2)55(29(3)25-54)14-17-63-43-39(53-12-15-62-16-13-53)19-32(22-50-43)37-20-34(23-49-30(37)4)51-41(59)31-6-5-7-33(18-31)45(46,47)48/h5-9,18-23,26,28-29,38H,10-17,24-25H2,1-4H3,(H,51,59)(H,52,58,60)
InChIKeyDREJDSIZPWBCBL-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-[3,5-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-[3,5-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-[3,5-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 155068227) is 5-[3,5-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-[3,5-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-[3,5-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(N2CC(C)N(CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C(C)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 5-[3,5-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 DREJDSIZPWBCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N8O7/c1-27-8-9-35(21-36(27)44(61)56(26-57)38-10-11-40(58)52-42(38)60)54-24-28(2)55(29(3)25-54)14-17-63-43-39(53-12-15-62-16-13-53)19-32(22-50-43)37-20-34(23-49-30(37)4)51-41(59)31-6-5-7-33(18-31)45(46,47)48/h5-9,18-23,26,28-29,38H,10-17,24-25H2,1-4H3,(H,51,59)(H,52,58,60).
What are the key properties of 5-[3,5-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-[3,5-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-[3,5-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 155068227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).