N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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

C46H50F3N7O6 — CID 162439027

IUPACN-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C46H50F3N7O6/c1-44(2)42(45(3,4)43(44)62-32-11-7-29(25-50)35(24-32)46(47,48)49)52-38(58)28-5-8-30(9-6-28)55-21-19-53(20-22-55)26-27-15-17-54(18-16-27)31-10-12-33-34(23-31)41(61)56(40(33)60)36-13-14-37(57)51-39(36)59/h5-12,23-24,27,36,42-43H,13-22,26H2,1-4H3,(H,52,58)(H,51,57,59)
InChIKeySKXRXOCDOMSQPQ-UHFFFAOYSA-N
MW853.94 g/mol
LogP5.63
Rot. Bonds9

About N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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-[4-cyano-3-(trifluoromethyl)phenoxy]-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 162439027) has the molecular formula C46H50F3N7O6 and a molecular weight of 853.94 g/mol. Its IUPAC name is N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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-[4-cyano-3-(trifluoromethyl)phenoxy]-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 CID162439027
Molecular FormulaC46H50F3N7O6
Molecular Weight853.94 g/mol
Exact Mass853.38
IUPAC NameN-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C46H50F3N7O6/c1-44(2)42(45(3,4)43(44)62-32-11-7-29(25-50)35(24-32)46(47,48)49)52-38(58)28-5-8-30(9-6-28)55-21-19-53(20-22-55)26-27-15-17-54(18-16-27)31-10-12-33-34(23-31)41(61)56(40(33)60)36-13-14-37(57)51-39(36)59/h5-12,23-24,27,36,42-43H,13-22,26H2,1-4H3,(H,52,58)(H,51,57,59)
InChIKeySKXRXOCDOMSQPQ-UHFFFAOYSA-N
XLogP5.63
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.94
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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-[4-cyano-3-(trifluoromethyl)phenoxy]-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-[4-cyano-3-(trifluoromethyl)phenoxy]-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 162439027) is N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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-[4-cyano-3-(trifluoromethyl)phenoxy]-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-[4-cyano-3-(trifluoromethyl)phenoxy]-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)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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 SKXRXOCDOMSQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F3N7O6/c1-44(2)42(45(3,4)43(44)62-32-11-7-29(25-50)35(24-32)46(47,48)49)52-38(58)28-5-8-30(9-6-28)55-21-19-53(20-22-55)26-27-15-17-54(18-16-27)31-10-12-33-34(23-31)41(61)56(40(33)60)36-13-14-37(57)51-39(36)59/h5-12,23-24,27,36,42-43H,13-22,26H2,1-4H3,(H,52,58)(H,51,57,59).
What are the key properties of N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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-[4-cyano-3-(trifluoromethyl)phenoxy]-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 853.94 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-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 162439027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).