5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H45F3N6O7 — CID 154672279

IUPAC5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(-c2cc(C(F)(F)F)c(=O)n(C)c2)cc(OC)c1CN1CCC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C40H45F3N6O7/c1-45-22-26(18-31(39(45)54)40(41,42)43)25-19-33(55-2)30(34(20-25)56-3)23-47-12-9-24(10-13-47)8-11-46-14-16-48(17-15-46)27-4-5-28-29(21-27)38(53)49(37(28)52)32-6-7-35(50)44-36(32)51/h4-5,18-22,24,32H,6-17,23H2,1-3H3,(H,44,50,51)
InChIKeyNRZFLHSCEDLWLZ-UHFFFAOYSA-N
MW778.83 g/mol
LogP3.91
Rot. Bonds10

About 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154672279) has the molecular formula C40H45F3N6O7 and a molecular weight of 778.83 g/mol. Its IUPAC name is 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID154672279
Molecular FormulaC40H45F3N6O7
Molecular Weight778.83 g/mol
Exact Mass778.33
IUPAC Name5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(-c2cc(C(F)(F)F)c(=O)n(C)c2)cc(OC)c1CN1CCC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C40H45F3N6O7/c1-45-22-26(18-31(39(45)54)40(41,42)43)25-19-33(55-2)30(34(20-25)56-3)23-47-12-9-24(10-13-47)8-11-46-14-16-48(17-15-46)27-4-5-28-29(21-27)38(53)49(37(28)52)32-6-7-35(50)44-36(32)51/h4-5,18-22,24,32H,6-17,23H2,1-3H3,(H,44,50,51)
InChIKeyNRZFLHSCEDLWLZ-UHFFFAOYSA-N
XLogP3.91
TPSA133.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154672279) is 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(-c2cc(C(F)(F)F)c(=O)n(C)c2)cc(OC)c1CN1CCC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NRZFLHSCEDLWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O7/c1-45-22-26(18-31(39(45)54)40(41,42)43)25-19-33(55-2)30(34(20-25)56-3)23-47-12-9-24(10-13-47)8-11-46-14-16-48(17-15-46)27-4-5-28-29(21-27)38(53)49(37(28)52)32-6-7-35(50)44-36(32)51/h4-5,18-22,24,32H,6-17,23H2,1-3H3,(H,44,50,51).
What are the key properties of 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 778.83 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-[[2,6-dimethoxy-4-[1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154672279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).