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

C63H72ClF5N8O8S3 — CID 177140589

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

4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 177140589) has the molecular formula C63H72ClF5N8O8S3 and a molecular weight of 1295.96 g/mol. Its IUPAC name is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 177140589
• Molecular Formula: C63H72ClF5N8O8S3
• Molecular Weight: 1295.96 g/mol
• Exact Mass: 1294.42
• IUPAC Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C[C@@]1(CN2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C63H72ClF5N8O8S3/c1-62(42-75-27-31-77(32-28-75)49-36-54(65)59(55(66)37-49)53-17-19-58(78)71-61(53)80)22-20-52(43-8-12-46(64)13-9-43)45(39-62)40-74-25-29-76(30-26-74)48-14-10-44(11-15-48)60(79)72-88(83,84)51-16-18-56(57(38-51)87(81,82)63(67,68)69)70-47(41-86-50-6-3-2-4-7-50)21-24-73-23-5-34-85-35-33-73/h2-4,6-16,18,36-38,47,53,70H,5,17,19-35,39-42H2,1H3,(H,72,79)(H,71,78,80)/t47-,53?,62-/m1/s1
• InChIKey: SAEFSKAEBSVWJA-DGYRSETHSA-N
• XLogP: 9.82
• TPSA: 181.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.96
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 177140589) is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C[C@@]1(CN2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is SAEFSKAEBSVWJA-DGYRSETHSA-N. The full InChI is InChI=1S/C63H72ClF5N8O8S3/c1-62(42-75-27-31-77(32-28-75)49-36-54(65)59(55(66)37-49)53-17-19-58(78)71-61(53)80)22-20-52(43-8-12-46(64)13-9-43)45(39-62)40-74-25-29-76(30-26-74)48-14-10-44(11-15-48)60(79)72-88(83,84)51-16-18-56(57(38-51)87(81,82)63(67,68)69)70-47(41-86-50-6-3-2-4-7-50)21-24-73-23-5-34-85-35-33-73/h2-4,6-16,18,36-38,47,53,70H,5,17,19-35,39-42H2,1H3,(H,72,79)(H,71,78,80)/t47-,53?,62-/m1/s1.

What are the key properties of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1295.96 g/mol, XLogP of 9.82, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 177140589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).