4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C63H71ClF3N9O9S3 — CID 162645239

IUPAC4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(CCCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIInChI=1S/C63H71ClF3N9O9S3/c1-62(2)26-24-50(42-12-16-45(64)17-13-42)44(39-62)40-74-34-36-75(37-35-74)47-18-14-43(15-19-47)58(78)71-88(84,85)49-20-21-52(55(38-49)87(82,83)63(65,66)67)69-46(41-86-48-8-4-3-5-9-48)25-29-73-32-30-72(31-33-73)28-7-27-68-53-11-6-10-51-57(53)61(81)76(60(51)80)54-22-23-56(77)70-59(54)79/h3-6,8-21,38,46,54,68-69H,7,22-37,39-41H2,1-2H3,(H,71,78)(H,70,77,79)/t46-,54-/m1/s1
InChIKeyMDZKHUBASDDMDH-CQHXBKAESA-N
MW1286.96 g/mol
LogP9.02
Rot. Bonds22

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 162645239) has the molecular formula C63H71ClF3N9O9S3 and a molecular weight of 1286.96 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID162645239
Molecular FormulaC63H71ClF3N9O9S3
Molecular Weight1286.96 g/mol
Exact Mass1285.42
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(CCCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIInChI=1S/C63H71ClF3N9O9S3/c1-62(2)26-24-50(42-12-16-45(64)17-13-42)44(39-62)40-74-34-36-75(37-35-74)47-18-14-43(15-19-47)58(78)71-88(84,85)49-20-21-52(55(38-49)87(82,83)63(65,66)67)69-46(41-86-48-8-4-3-5-9-48)25-29-73-32-30-72(31-33-73)28-7-27-68-53-11-6-10-51-57(53)61(81)76(60(51)80)54-22-23-56(77)70-59(54)79/h3-6,8-21,38,46,54,68-69H,7,22-37,39-41H2,1-2H3,(H,71,78)(H,70,77,79)/t46-,54-/m1/s1
InChIKeyMDZKHUBASDDMDH-CQHXBKAESA-N
XLogP9.02
TPSA217.95 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.96
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 139331535
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 162644688
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 139331555
4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 154679044
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 175621889
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 139342296
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 157117200
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 168776370
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-(3-propan-2-ylazetidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788413
N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 168776329
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 168776312
[1-[3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-ylidene]methylphosphonic acid
CID 155100958

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 162645239) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(CCCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is MDZKHUBASDDMDH-CQHXBKAESA-N. The full InChI is InChI=1S/C63H71ClF3N9O9S3/c1-62(2)26-24-50(42-12-16-45(64)17-13-42)44(39-62)40-74-34-36-75(37-35-74)47-18-14-43(15-19-47)58(78)71-88(84,85)49-20-21-52(55(38-49)87(82,83)63(65,66)67)69-46(41-86-48-8-4-3-5-9-48)25-29-73-32-30-72(31-33-73)28-7-27-68-53-11-6-10-51-57(53)61(81)76(60(51)80)54-22-23-56(77)70-59(54)79/h3-6,8-21,38,46,54,68-69H,7,22-37,39-41H2,1-2H3,(H,71,78)(H,70,77,79)/t46-,54-/m1/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1286.96 g/mol, XLogP of 9.02, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 162645239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).