4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C46H58F4N6O5S3 — CID 168776385

About 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 168776385) has the molecular formula C46H58F4N6O5S3 and a molecular weight of 947.20 g/mol. Its IUPAC name is 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 168776385
• Molecular Formula: C46H58F4N6O5S3
• Molecular Weight: 947.20 g/mol
• Exact Mass: 946.36
• IUPAC Name: 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(F)(C2)C3)C1
• InChI: InChI=1S/C46H58F4N6O5S3/c1-43(2)16-14-34(39(27-43)44-30-45(47,31-44)32-44)28-55-22-24-56(25-23-55)36-10-8-33(9-11-36)42(57)53-64(60,61)38-12-13-40(41(26-38)63(58,59)46(48,49)50)52-35(15-19-54-20-17-51-18-21-54)29-62-37-6-4-3-5-7-37/h3-13,26,35,51-52H,14-25,27-32H2,1-2H3,(H,53,57)
• InChIKey: UEXLSIIRIYPDJQ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.20
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 168776385) is 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(F)(C2)C3)C1.

What is the InChIKey of 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is UEXLSIIRIYPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F4N6O5S3/c1-43(2)16-14-34(39(27-43)44-30-45(47,31-44)32-44)28-55-22-24-56(25-23-55)36-10-8-33(9-11-36)42(57)53-64(60,61)38-12-13-40(41(26-38)63(58,59)46(48,49)50)52-35(15-19-54-20-17-51-18-21-54)29-62-37-6-4-3-5-7-37/h3-13,26,35,51-52H,14-25,27-32H2,1-2H3,(H,53,57).

What are the key properties of 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 947.20 g/mol, XLogP of 7.49, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 168776385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).