N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide

C41H40ClFN6O6 — CID 170397327

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide
SMILESN#Cc1ccc(OC2CCC(N(F)C(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N([C@@H]5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)cc1Cl
InChIInChI=1S/C41H40ClFN6O6/c42-35-19-32(8-3-26(35)20-44)55-31-9-6-30(7-10-31)49(43)39(52)25-1-4-29(5-2-25)47-15-13-24(14-16-47)21-46-22-27-17-33-34(18-28(27)23-46)41(54)48(40(33)53)36-11-12-37(50)45-38(36)51/h1-5,8,17-19,24,30-31,36H,6-7,9-16,21-23H2,(H,45,50,51)/t30?,31?,36-/m1/s1
InChIKeyJKDHVWMNJKOFQB-JCQDHZIVSA-N
MW767.26 g/mol
LogP5.56
Rot. Bonds8

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide (PubChem CID 170397327) has the molecular formula C41H40ClFN6O6 and a molecular weight of 767.26 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide
PubChem CID170397327
Molecular FormulaC41H40ClFN6O6
Molecular Weight767.26 g/mol
Exact Mass766.27
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide
SMILESN#Cc1ccc(OC2CCC(N(F)C(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N([C@@H]5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)cc1Cl
InChIInChI=1S/C41H40ClFN6O6/c42-35-19-32(8-3-26(35)20-44)55-31-9-6-30(7-10-31)49(43)39(52)25-1-4-29(5-2-25)47-15-13-24(14-16-47)21-46-22-27-17-33-34(18-28(27)23-46)41(54)48(40(33)53)36-11-12-37(50)45-38(36)51/h1-5,8,17-19,24,30-31,36H,6-7,9-16,21-23H2,(H,45,50,51)/t30?,31?,36-/m1/s1
InChIKeyJKDHVWMNJKOFQB-JCQDHZIVSA-N
XLogP5.56
TPSA143.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.26
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide with MolForge

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Related Compounds

N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 170390776
N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 163768735
trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide
CID 163624166
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 166847413
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]benzamide
CID 134414302
trans-(1R,3R)-3-(3-chloro-4-cyanophenoxy)-N-[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]cyclopentane-1-carboxamide
CID 163840403
N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 166847306
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]piperidin-1-yl]benzamide
CID 175856295
2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile
CID 166847422
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 146980064
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]-4-hydroxypiperidin-1-yl]benzamide
CID 166847260
N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 168856316

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide (CID 170397327) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide is N#Cc1ccc(OC2CCC(N(F)C(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N([C@@H]5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
The InChIKey is JKDHVWMNJKOFQB-JCQDHZIVSA-N. The full InChI is InChI=1S/C41H40ClFN6O6/c42-35-19-32(8-3-26(35)20-44)55-31-9-6-30(7-10-31)49(43)39(52)25-1-4-29(5-2-25)47-15-13-24(14-16-47)21-46-22-27-17-33-34(18-28(27)23-46)41(54)48(40(33)53)36-11-12-37(50)45-38(36)51/h1-5,8,17-19,24,30-31,36H,6-7,9-16,21-23H2,(H,45,50,51)/t30?,31?,36-/m1/s1.
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide has a molecular weight of 767.26 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide is sourced from PubChem (CID 170397327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).