2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide

C50H53F3N8O9 — CID 165437254

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
SMILESCc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C50H53F3N8O9/c1-30(2)33-8-7-31(3)40(27-33)70-49-55-18-15-37(57-49)45-44(32-9-11-34(12-10-32)50(51,52)53)56-29-60(45)35-16-20-59(21-17-35)22-24-68-26-25-67-23-19-54-42(63)28-69-39-6-4-5-36-43(39)48(66)61(47(36)65)38-13-14-41(62)58-46(38)64/h4-12,15,18,27,29-30,35,38H,13-14,16-17,19-26,28H2,1-3H3,(H,54,63)(H,58,62,64)
InChIKeyJNAQDGFRVGMPDL-UHFFFAOYSA-N
MW967.01 g/mol
LogP6.52
Rot. Bonds19

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 165437254) has the molecular formula C50H53F3N8O9 and a molecular weight of 967.01 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
PubChem CID165437254
Molecular FormulaC50H53F3N8O9
Molecular Weight967.01 g/mol
Exact Mass966.39
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
SMILESCc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C50H53F3N8O9/c1-30(2)33-8-7-31(3)40(27-33)70-49-55-18-15-37(57-49)45-44(32-9-11-34(12-10-32)50(51,52)53)56-29-60(45)35-16-20-59(21-17-35)22-24-68-26-25-67-23-19-54-42(63)28-69-39-6-4-5-36-43(39)48(66)61(47(36)65)38-13-14-41(62)58-46(38)64/h4-12,15,18,27,29-30,35,38H,13-14,16-17,19-26,28H2,1-3H3,(H,54,63)(H,58,62,64)
InChIKeyJNAQDGFRVGMPDL-UHFFFAOYSA-N
XLogP6.52
TPSA196.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.01
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide (CID 165437254) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide is Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is JNAQDGFRVGMPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53F3N8O9/c1-30(2)33-8-7-31(3)40(27-33)70-49-55-18-15-37(57-49)45-44(32-9-11-34(12-10-32)50(51,52)53)56-29-60(45)35-16-20-59(21-17-35)22-24-68-26-25-67-23-19-54-42(63)28-69-39-6-4-5-36-43(39)48(66)61(47(36)65)38-13-14-41(62)58-46(38)64/h4-12,15,18,27,29-30,35,38H,13-14,16-17,19-26,28H2,1-3H3,(H,54,63)(H,58,62,64).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 967.01 g/mol, XLogP of 6.52, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 165437254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).