4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide

C72H86ClF3N12O12S3 — CID 162606526

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide (PubChem CID 162606526) has the molecular formula C72H86ClF3N12O12S3 and a molecular weight of 1500.20 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-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide
• PubChem CID: 162606526
• Molecular Formula: C72H86ClF3N12O12S3
• Molecular Weight: 1500.20 g/mol
• Exact Mass: 1498.53
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)C4=CC(S(=O)(=O)C(F)(F)F)C(C)(N[C@H](CCN5CCN(C(=O)CCCn6cc(COCCOCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)nn6)CC5)CSc5ccccc5)C=C4)cc3)CC2)C1
• InChI: InChI=1S/C72H86ClF3N12O12S3/c1-70(2)27-25-58(49-14-18-52(73)19-15-49)51(44-70)45-84-34-36-85(37-35-84)55-20-16-50(17-21-55)66(91)81-103(97,98)57-24-28-71(3,62(43-57)102(95,96)72(74,75)76)79-53(48-101-56-9-5-4-6-10-56)26-31-83-32-38-86(39-33-83)64(90)13-8-30-87-46-54(80-82-87)47-100-42-41-99-40-29-77-60-12-7-11-59-65(60)69(94)88(68(59)93)61-22-23-63(89)78-67(61)92/h4-7,9-12,14-21,24,28,43,46,53,61-62,77,79H,8,13,22-23,25-27,29-42,44-45,47-48H2,1-3H3,(H,81,91)(H,78,89,92)/t53-,61?,62?,71?/m1/s1
• InChIKey: DLKBEAUTGGHYKE-OKOPVDFMSA-N
• XLogP: 8.10
• TPSA: 284.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.20
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

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-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide (CID 162606526) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]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-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)C4=CC(S(=O)(=O)C(F)(F)F)C(C)(N[C@H](CCN5CCN(C(=O)CCCn6cc(COCCOCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)nn6)CC5)CSc5ccccc5)C=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-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide?

The InChIKey is DLKBEAUTGGHYKE-OKOPVDFMSA-N. The full InChI is InChI=1S/C72H86ClF3N12O12S3/c1-70(2)27-25-58(49-14-18-52(73)19-15-49)51(44-70)45-84-34-36-85(37-35-84)55-20-16-50(17-21-55)66(91)81-103(97,98)57-24-28-71(3,62(43-57)102(95,96)72(74,75)76)79-53(48-101-56-9-5-4-6-10-56)26-31-83-32-38-86(39-33-83)64(90)13-8-30-87-46-54(80-82-87)47-100-42-41-99-40-29-77-60-12-7-11-59-65(60)69(94)88(68(59)93)61-22-23-63(89)78-67(61)92/h4-7,9-12,14-21,24,28,43,46,53,61-62,77,79H,8,13,22-23,25-27,29-42,44-45,47-48H2,1-3H3,(H,81,91)(H,78,89,92)/t53-,61?,62?,71?/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-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide has a molecular weight of 1500.20 g/mol, XLogP of 8.10, 30 rotatable bonds, 4 hydrogen bond donors, and 21 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-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-3-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfonylbenzamide is sourced from PubChem (CID 162606526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).