N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

C45H50ClF2N9O6 — CID 134414019

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCC(CN3CCN(c4cc5c(c(F)c4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc(C)c1C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIInChI=1S/C45H50ClF2N9O6/c1-23-33(38(60)53-41-44(3,4)42(45(41,5)6)63-27-8-7-26(21-49)29(46)19-27)24(2)51-43(50-23)56-13-11-25(12-14-56)22-54-15-17-55(18-16-54)31-20-28-34(36(48)35(31)47)40(62)57(39(28)61)30-9-10-32(58)52-37(30)59/h7-8,19-20,25,30,41-42H,9-18,22H2,1-6H3,(H,53,60)(H,52,58,59)
InChIKeyAHRCHTXXTJRICA-UHFFFAOYSA-N
MW886.40 g/mol
LogP4.95
Rot. Bonds9

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 134414019) has the molecular formula C45H50ClF2N9O6 and a molecular weight of 886.40 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID134414019
Molecular FormulaC45H50ClF2N9O6
Molecular Weight886.40 g/mol
Exact Mass885.35
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCC(CN3CCN(c4cc5c(c(F)c4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc(C)c1C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIInChI=1S/C45H50ClF2N9O6/c1-23-33(38(60)53-41-44(3,4)42(45(41,5)6)63-27-8-7-26(21-49)29(46)19-27)24(2)51-43(50-23)56-13-11-25(12-14-56)22-54-15-17-55(18-16-54)31-20-28-34(36(48)35(31)47)40(62)57(39(28)61)30-9-10-32(58)52-37(30)59/h7-8,19-20,25,30,41-42H,9-18,22H2,1-6H3,(H,53,60)(H,52,58,59)
InChIKeyAHRCHTXXTJRICA-UHFFFAOYSA-N
XLogP4.95
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.40
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (CID 134414019) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-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-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1nc(N2CCC(CN3CCN(c4cc5c(c(F)c4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)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-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is AHRCHTXXTJRICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF2N9O6/c1-23-33(38(60)53-41-44(3,4)42(45(41,5)6)63-27-8-7-26(21-49)29(46)19-27)24(2)51-43(50-23)56-13-11-25(12-14-56)22-54-15-17-55(18-16-54)31-20-28-34(36(48)35(31)47)40(62)57(39(28)61)30-9-10-32(58)52-37(30)59/h7-8,19-20,25,30,41-42H,9-18,22H2,1-6H3,(H,53,60)(H,52,58,59).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 886.40 g/mol, XLogP of 4.95, 9 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-[[4-[2-(2,6-dioxopiperidin-3-yl)-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 134414019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).