N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

C42H46ClFN8O7 — CID 134414026

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCN(CCCOc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc(C)c1C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIInChI=1S/C42H46ClFN8O7/c1-22-33(35(55)49-38-41(3,4)39(42(38,5)6)59-25-9-8-24(21-45)28(43)18-25)23(2)47-40(46-22)51-15-13-50(14-16-51)12-7-17-58-31-20-27-26(19-29(31)44)36(56)52(37(27)57)30-10-11-32(53)48-34(30)54/h8-9,18-20,30,38-39H,7,10-17H2,1-6H3,(H,49,55)(H,48,53,54)
InChIKeyWIKVXUHSSZCAQD-UHFFFAOYSA-N
MW829.33 g/mol
LogP4.36
Rot. Bonds11

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 134414026) has the molecular formula C42H46ClFN8O7 and a molecular weight of 829.33 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID134414026
Molecular FormulaC42H46ClFN8O7
Molecular Weight829.33 g/mol
Exact Mass828.32
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCN(CCCOc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc(C)c1C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIInChI=1S/C42H46ClFN8O7/c1-22-33(35(55)49-38-41(3,4)39(42(38,5)6)59-25-9-8-24(21-45)28(43)18-25)23(2)47-40(46-22)51-15-13-50(14-16-51)12-7-17-58-31-20-27-26(19-29(31)44)36(56)52(37(27)57)30-10-11-32(53)48-34(30)54/h8-9,18-20,30,38-39H,7,10-17H2,1-6H3,(H,49,55)(H,48,53,54)
InChIKeyWIKVXUHSSZCAQD-UHFFFAOYSA-N
XLogP4.36
TPSA187.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.33
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (CID 134414026) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1nc(N2CCN(CCCOc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc(C)c1C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is WIKVXUHSSZCAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClFN8O7/c1-22-33(35(55)49-38-41(3,4)39(42(38,5)6)59-25-9-8-24(21-45)28(43)18-25)23(2)47-40(46-22)51-15-13-50(14-16-51)12-7-17-58-31-20-27-26(19-29(31)44)36(56)52(37(27)57)30-10-11-32(53)48-34(30)54/h8-9,18-20,30,38-39H,7,10-17H2,1-6H3,(H,49,55)(H,48,53,54).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 829.33 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 134414026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).