N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

C45H49F3N8O6 — CID 162439016

IUPACN-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)C1Oc1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C45H49F3N8O6/c1-43(2)41(44(3,4)42(43)62-30-22-33(45(46,47)48)34(23-49)50-24-30)52-37(58)27-5-7-28(8-6-27)55-19-17-53(18-20-55)25-26-13-15-54(16-14-26)29-9-10-31-32(21-29)40(61)56(39(31)60)35-11-12-36(57)51-38(35)59/h5-10,21-22,24,26,35,41-42H,11-20,25H2,1-4H3,(H,52,58)(H,51,57,59)
InChIKeyABSBBQRJBGJPAQ-UHFFFAOYSA-N
MW854.93 g/mol
LogP5.02
Rot. Bonds9

About N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 162439016) has the molecular formula C45H49F3N8O6 and a molecular weight of 854.93 g/mol. Its IUPAC name is N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
PubChem CID162439016
Molecular FormulaC45H49F3N8O6
Molecular Weight854.93 g/mol
Exact Mass854.37
IUPAC NameN-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)C1Oc1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C45H49F3N8O6/c1-43(2)41(44(3,4)42(43)62-30-22-33(45(46,47)48)34(23-49)50-24-30)52-37(58)27-5-7-28(8-6-27)55-19-17-53(18-20-55)25-26-13-15-54(16-14-26)29-9-10-31-32(21-29)40(61)56(39(31)60)35-11-12-36(57)51-38(35)59/h5-10,21-22,24,26,35,41-42H,11-20,25H2,1-4H3,(H,52,58)(H,51,57,59)
InChIKeyABSBBQRJBGJPAQ-UHFFFAOYSA-N
XLogP5.02
TPSA168.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.93
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 162439016) is N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)C1Oc1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is ABSBBQRJBGJPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N8O6/c1-43(2)41(44(3,4)42(43)62-30-22-33(45(46,47)48)34(23-49)50-24-30)52-37(58)27-5-7-28(8-6-27)55-19-17-53(18-20-55)25-26-13-15-54(16-14-26)29-9-10-31-32(21-29)40(61)56(39(31)60)35-11-12-36(57)51-38(35)59/h5-10,21-22,24,26,35,41-42H,11-20,25H2,1-4H3,(H,52,58)(H,51,57,59).
What are the key properties of N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 854.93 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162439016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).